Publications | Laboratory for Bioanalytical Spectroscopy

Qu, B., Wu, S., Zhao, P., Ma, Z.F., Goodacre, R., Yuan, L. & Chen, Y. (2023) Geographical pattern of minerals and its association with health disparities in the USA. Environmental Geochemistry and Health, in press.
Felton, T.M., Ahmed, W., White, I., van Oort, P., Rattray, N.J., Docherty, C., Bannard-Smith, J., Morton, B., Welters, I., McMullan, R., Roberts, S.A., Goodacre, R., Dark, P.M. & Fowler, S.J. (2023) Metabolomic analysis of exhaled breath to identify critically ill patients with ventilator-associated pneumonia (the BRAVo study). Anaesthesia 78, 712-721. Supporting Info Figure and Tables.
Sarmad, S., Viant, M.R., Dunn, W.B, Goodacre, R., Wilson, I., Chapell, K.E., Griffin, J.L., O’Donnell, V.B., Naicker, B., Lewis, M.R., Suzuki, T. and the UK Consortium on Metabolic Phenotyping (MAP/UK) (2023) A proposed framework to evaluate the quality and reliability of targeted metabolomics assays from the UK Consortium on Metabolic Phenotyping (MAP/UK). Nature Protocols 18, 1017-1027. Supporting Info. MAP/UK members.
AlMasoud, N., Alomar, T.S., Xu, Y., Lima, C. & Goodacre, R. (2023) Rapid detection and quantification of paracetamol and its major metabolites using surface enhanced Raman scattering. Analyst 148, 1805-1814. Supporting Info.
Goodacre, R. (2002) NEWS: The 2023 Metabolomics publication awards. Metabolomics 19: 27.
Dodd, L.J., Lima, C., Costa-Milan, D., Neale, A.R., Saunders, B., Zhang, B., Sarua, A., Goodacre, R., Hardwick, L., Kuball, M., & Hasell, T. (2023) Raman analysis of inverse vulcanized polymers. Polymer Chemistry 14, 1369-1386. Supporting Info.
Ahmed, W.M., Fenn, D., White, I.R., Dixon, B., Nijsen, T.M.E., Knobel, H.H., Brinkman, P., Van Oort, P.M.P., Schultz, M.J., Dark, P., Goodacre, R., Felton, T., Bos, L.D.J., Fowler, S.J. & the BreathDx Consortium (2023) Microbial volatiles as diagnostic biomarkers of bacterial lung infection in mechanically ventilated patients. Clinical Infectious Diseases 76, 1059-1066. Supporting Info.
Aharoni, A., Goodacre, R. & Fernie, A.R. (2023) Plant and microbial sciences as key drivers in the development of metabolomics research. Proceedings of the National Academy of Sciences 120: e2217383120.
Theodoridis, G., Gika, H., Raftery, D., Goodacre, R., Plumb, R. & Wilson, I.D. (2023) Ensuring fact-based metabolite identification in LC-MS-based metabolomics. Analytical Chemistry 95, 3909-3916.
Theakstone, A.G., Brennan, P.M., Jenkinson, M.D., Goodacre, R. & Baker, M.J. (2023) Centrifugal filtration of serum for FT-IR spectroscopy does not improve stratification of brain tumours. PLoS ONE 18: e0279669. Supporting Info.
Shams, S., Lima, C., Xu, Y., Ahmed, S., Goodacre, R. & Muhamadali, H. (2023) Optical photothermal infrared spectroscopy: a novel solution for rapid identification of antimicrobial resistance at the single-cell level via deuterium isotope labeling. Frontiers in Microbiology, 14: 1077106.
Lima, C. & Goodacre R. (2023) Optical Photothermal IR Spectroscopy: Targets Single-Cell Metabolomics. BioPhotonics 30(1), 38-42.
Caixeta, D.C., Lima, C.A., Xu, Y., Veja, M.G., Espíndola, F.S., Goodacre, R., Zezell,, D.M. & Sabino-Silva, R. (2023) Monitoring glucose levels in urine using FTIR spectroscopy combined with univariate and multivariate statistical methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 290: 122259.
Alomar, T.S., AlMasoud, N., Xu, Y., Lima, C., Akbali, B., Maher, S. & Goodacre, R. (2022) Simultaneous multiplexed quantification of banned Sudan dyes using surface enhanced Raman scattering and chemometrics. Sensors 22: 7832. Supporting Information.
*Clarke, E.J., *Lima, C., Anderson, J.R., Castanheira, C., Beckett, A., James, V., Hyett, J., Goodacre, R. & Peffers, M.J. (2022) Optical photothermal infrared spectroscopy can differentiate equine osteoarthritic plasma extracellular vesicles from healthy controls. Analytical Methods 14, 3661-3670.
Kirwan, J., Gika, H., Beger, R.D., Beardon, D., Dunn, W.B., Goodacre, R., Theodoridis, G., Witting, M., Yu, L-R. & Wilson, I.D. on behalf of the metabolomics Quality Assurance and Quality Control Consortium (mQACC) (2022) Quality assurance and quality control reporting in untargeted metabolic phenotyping: mQACC recommendations for analytical quality management. Metabolomics 18: 70.
Valle, A., Soto, Z. Cabrera, G., Muhamadali, H., Hollywood, K., Xu, Y., Lloyd, J.R., Goodacre, R., Cantero, D., Cabrera, G. & Bolivar, J. (2022) Metabolomics for the design of new metabolic engineering strategies for improving aerobic succinic acid production in Escherichia coli. Metabolomics 18: 56.
*Lima, C., *Ahmed, S., Xu, Y., Muhamadali, H., Parry, C., McGalliard, R.J., Carrol, E.D. & Goodacre, R. (2022) Simultaneous Raman and Infrared spectroscopy: a novel combination for studying bacterial infections at the single cell level. Chemical Science 13, 8171-8179. Supplementary Information.
Tengsuttiwat, T., Kaderbhai, N.N., Gallagher, J., Goodacre, R. & Muhamadali, H. (2022) Metabolic fingerprint analysis of cytochrome b₅-producing E. coli N4830-1 using FT-IR spectroscopy. Frontiers in Microbiology 13, 874247.
Lima, C., Muhamadali, H & Goodacre, R. (2022) Simultaneous Raman and infrared spectroscopy of stable isotope labelled Escherichia coli. Sensors 22: 3928.
Varnasseri, M., Xu, Y. & Goodacre, R. (2022) Rapid detection and quantification of the adulteration of orange juice with grapefruit juice using Handheld Raman spectroscopy and multivariate analysis. Analytical Methods 14, 1663-1670.
Lippa, K.A., Aristizabal-Henao, J.J., Beger, R.D., Bowden, J.A., Broeckling, C., Beecher, C., Davis, W.C., Dunn, W.B., Flores, R., Goodacre, R., Gouveia, G.J., Harms, A.C., Hartung, T., Jones, C.M., Lewis, M.R., Ntai, I., Percy, A.J., Raftery, D., Schock, T.B., Sun, J., Theodoridis, G., Tayyari, F., Torta, F., Ulmer, C.Z., Wilson, I. & Ubhi, B.K. (2022) Reference Materials for MS-based Untargeted Metabolomics and Lipidomics: A Review by the Metabolomics Quality Assurance and Quality Control Consortium (mQACC). Metabolomics 18: 24.
Goodacre, R. (2002) NEWS: The 2022 Metabolomics publication awards. Metabolomics 18: 22.
Williams, A., Straathof, A.L., Langridge, H., Muhamadali, H., Hollywood, K.A., Goodacre, R. & de Vries, F.T. (2022) Root functional traits explain root exudate composition across a range of grassland species. Journal of Ecology 110, 21-33. Supporting Info 1 and SI2.
van Oort, P.M.P., Nijsen, T., White, I.R., Knobel, H., Felton, T., Rattray, N.J.W., Lawal, O., Bulut, M., Ahmed, W.M., Artigas, A., Póvoa., P., Martin-Loeches, I., Weda, H., Goodacre, R., Schultz, M.J., Dark, P., Fowler, S.J. & Bos, L.D. (2022) Untargeted molecular analysis of exhaled breath as a diagnostic test for ventilator-associated lower respiratory tract infections (BreathDx). Thorax 77, 79-81.
Roberts, I., Muelas, M.W., Taylor, J.M., Davison, A.S., Xu, Y., Grixti, J.M., Gotta, N., Sorokin, A., Goodacre, R. & Kell, D.B. (2022) Untargeted metabolomics of COVID-19 patient serum reveals potential prognostic markers of both severity and outcome. Metabolomics 18: 6. Supplementary Information.
Ahmed, W., White, I.R., Wilkinson, M., Johnson, C.F., Rattray, N., Kishore, A.K., Goodacre, R., Smith, C.J. & Fowler, S.J. (2021) Breath and plasma metabolomics of inflammation in acute stroke. Scientific Reports 11: 21949.
Varnasseri, M., Muhamadali, H., Xu, Y., Richardson, P.I.C., Byrd, N., Ellis, D.I., Matousek, P. & Goodacre, R. (2021) Portable through bottle SORS for the authentication of extra virgin olive oil. Applied Sciences 11, 8347. Supplementary Info.
Williams, A., Langridge, H., Straathof, A.L., Fox, G., Muhamadali, H., Hollywood, K.A., Xu, Y., Goodacre, R.& de Vries, F.T. (2021) Comparing root exudate collection techniques: hybrid versus leachate. Soil Biology and Biochemistry 161: 108391. Supporting Info.
Lima, C., Theron, C., Muhamadali, H., Kell, D.B. & Goodacre, R. (2021) Spectral artefacts induced by moving targets in live hyperspectral stimulated Raman spectroscopy: the case of lipid droplets in yeast cells. Clinical Spectroscopy 3: 100014. Video 1; Video 2.
Theakstone, A.G., Brennan, P.M., Jenkinson, M.D., Mills, S.J., Syed, K., Rinaldi, C., Xu, Y., Goodacre, R., Holly J. Butler, H.J., Palmer, D.S., Smith, B.R. & Baker, M.J. (2021) Developing novel spectroscopic liquid biopsies for brain tumours: impact of tumour volume on classification. Cancers 13: 3851.
Lima, C.A., Muhamadali, H. & Goodacre, R. (2021) The role of Raman spectroscopy within quantitative metabolomics. Annual Review of Analytical Chemistry 14, 323-345.
Allwood, J.W., Martinez-Martin, P., Xu, Y., Cowan, A., Pont, S., Griffiths, I., Sungurtas, J., Clarke, S., Goodacre, R., Marshall, A., Stewart, D. & Howarth, C. (2021) Assessing the impact of nitrogen supplementation in oats across multiple growth locations and years with targeted phenotyping and high-resolution metabolite profiling approaches. Food Chemistry 355, 129585.
Goodacre, R. (2021) NEWS: The 2021 Metabolomics publications awards. Metabolomics 17: 35.
Sinclair, E., Trivedi, D.K., Sarkar, D., Walton-Doyle, C., Milne, J., Kunath, T., Rijs, A.M., de Bie, R.M.A., Goodacre, R., Silverdale, M. & Barran, P. (2021) Metabolomics of sebum reveals lipid dysregulation in Parkinson’s disease. Nature Communications 12: 1592.
Chisanga, M., Muhamadali, H., Mcdougall, D., Xu, Y., Lockyer, N. & Goodacre, R. (2021) Metabolism in action: stable isotope probing using vibrational spectroscopy and SIMS reveals kinetic and metabolic flux of key substrates. Analyst 146, 1734-1746. Supplementary Information.
Lima, C.A., Muhamadali, H., Yun Xu, Y., Kansiz, M. & Goodacre, R. (2021) Imaging isotopically labeled bacteria at the single cell level using high-resolution optical infrared photothermal spectroscopy. Analytical Chemistry 93, 3802-3088. Supplementary Information.
AlMasoud, N., Muhamadali, H., Chisanga, M., AlRabiah, H., Lima, C.A. & Goodacre, R. (2021) Discrimination of bacteria using whole organism fingerprinting: the utility of modern physicochemical techniques for microbiological typing. Analyst 146, 770-788.
van Oort, P.M.P., White, I.R., Ahmed, W., Johnson, C., Bannard-Smith, J., Felton, T., Bos, L.D., Goodacre, R., Dark, P. & Fowler, S.J. (2021) Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients – comparison of two sampling methods. Analyst 146, 222-231
Basson, R., Lima, C.A., Muhamadali, H., Li, W., Hollywood, K., Li, L., Baguneid, M., Al Kredy, R., Goodacre, R. & Bayat, A. (2021) Assessment of transdermal delivery of topical compounds in skin scarring using a novel combined approach of Raman spectroscopy and HPLC. Advances in Wound Care 10, 1-12.
Guo, S., Beleites, C., Neugebauer, U., Afseth, N.K., Alsamad, F., Anand, S., Araujo-Andrade, C., Aškrabić, S., Avci, E., Baia, M., Baranska, M., Baria, E., Batista de Carvalho, L.A.E., Bettignies, P., Bonifacio, A., Bonnier, F., Brauchle, E.M., Byrne, H.J., Chourpa, I., Cicchi, R., Cuisinier, F., Culha, M., Dahms, M., David, C., Duraipandian, S., El-Mashtoly, S.F., Ellis, D.I., Eppe, G., Falgayrac, G., Gamulin, O., Gardner, B., Gardner, P., Gerwert, K., Giamarellos-Bourboulis, E.J., Gizurarson, S., Gnyba, M., Goodacre, R., Grysan, P., Guntinas-Lichius, O., Helgadottir, H., Grošev, V.M., Kiselev, R., Kölbach, M., Krafft, C., Krishnamoorthy, S., Kubryck, P., Lendl, B., Loza-Alvarez, P., Lyng, F.M., Machill, S., Malherbe, C., Marro, M., Marques, M.P.M., Matuszyk, E., Morasso, C.F., Muhamadali, H., Mussi, V., Notingher, I., Pacia, M.Z., Pavone, F.S., Penel, G., Petersen, D., Piot, O., Rau, J.V., Richter, M., Rybarczyk, M.K., Salehi, H., Schenke-Layland, K., Schlücker, S., Sergo, V., Sinjab, F., Smulko, J., Sockalingum, G., Stiebing, C., Stone, N., Untereiner, V., Vanna, R., Wieland, K., Popp, J. & Bocklitz, T. (2020) Comparability of Raman spectroscopic configurations: a large scale cross-laboratory study. Analytical Chemistry 92, 15745-15756. Supporting Information.
Trivedi, D.K. & Goodacre, R. (2020) Chapter 11 – The role of metabolomics in personalized medicine. Metabolomics for Biomedical Research (Ed. Adamski, J.), 227-244. Academic Press.
Albóniga, O.E., González, O., Alonso, R.M., Xu, Y. & Goodacre, R. (2020) Comparison of liver and plasma metabolic profiles in piglets of different ages as animal models for paediatric population. Analyst 145, 6859-6867.
Scott, J., Sueiro-Olivares, M., Thornton, B., Owens, R., Muhamadali, H., Fortune-Grant, R., Thomson, D., Thomas, R., Hollywood, K., Doyle, S., Goodacre, R., Tabernero, L., Bignell, E. & Amich, J. (2020) Targeting methionine synthase in a fungal pathogen causes a metabolic imbalance that impacts cell energetics, growth, and virulence. mBio 11: e01985-20.
Muhamadali, H., Simoens, K., Xu, Y., Nicolai, B., Bernaerts, K. & Goodacre, R. (2020) Evaluation of sample preparation methods for inter laboratory metabolomics investigation of Streptomyces lividans TK24. Metabolites 10: 379. Supplementary Information.
Ventura, G., Calvano, C.D., Porcelli, V., Palmieri, L., De Giacomo, A., Xu, Y., Goodacre, R., Palmisano, F. & Cataldi, T.R.I. (2020) Lipidomics of human blood lymphocytes: the tricky case of children affected by Autism Spectrum Disorder (ASD) and their healthy siblings. Analytical and Bioanalytical Chemistry 412, 6859-5874. Supplementary Information.
McAvan, B.S., Bowsher, L., Powell, T., O’Hara, J.F., Spitali, M., Goodacre, R. & Doig, A.J. (2020) Raman spectroscopy to monitor post-translational modifications and degradation in monoclonal antibody therapeutics. Analytical Chemistry 92, 10381-1089. Supplementary Information.
Rani, E., Mohshim, S.A., Yusof, N.H., Ahmad, M.Z., Goodacre, R., Ahmad, S.A.A. & Wong, LS. (2020) Sensitive and selective detection of DNA fragments associated with Ganoderma boninense pathogen by DNA-nanoparticle conjugate hydridisation. Journal of Materials Science 55, 14965-15979.
Wilkinson, M., White, I., Goodacre, R., Nijsen, T. & Fowler, S. (2020) Effects of high relative humidity and dry purging on VOCs obtained during breath sampling on common sorbent tubes. Journal of Breath Research 14: 046006.
McAvan, B.S. France, A.P., Bellina, B., Barran, P., Goodacre, R. & Doig, A.J. (2020) Quantification of protein glycation using vibrational spectroscopy. Analyst 145, 3686-3696. Supplementary Information.
Goodacre, R. (2020) NEWS: the 2020 Metabolomics publication awards. Metabolomics 16: 55.
Foster, L., Muhamadali, H., Boothman, C., Sigee, D., Pittman, J.K., Goodacre, R., Morris, K. & Lloyd, J.R. (2020) Radiation tolerance of Pseudanabaena catenata, a cyanobacterium relevant to the First Generation Magnox Storage Pond. Frontiers in Microbiology 11: 515.
Moing, A., Allwood, J.W., Aharoni, A., Baker, J., Beale, M.H., Ben-Dor, S., Biais, B., Brigante, F., Burger, Y., Deborde, C., Erban, A., Faigenboim, A., Gur, A., Hansen, T.H., Goodacre, R., Jacob, D., Katzir, N., Kopka, J., Maucourt, M., Miller, S., Mumm, R., Oren, E., Paris, H.S., Rogachev, I., Rolin, D., Saar, U., Schjoerring, J.K., Tadmor, Y., Tsuri, G., de Vos, R.C.H., Ward, J.L., Yeselson, E., Hall, R.D. & Schaffer, A.A. (2020) Comparative metabolomics and molecular phylo-genetics of melon [Cucumis melo, Cucurbitaceae] biodiversity. Metabolites 10: 121.
Fornasaro, S., Baia, M., Beleites, C., Byrne, H.J., Chiadò, A., Chis, M., Chisanga, M., Daniel, A., Batista de Carvalho, L.A.E., Dybas, J., Eppe, G., Falgayrac, G., Faulds, K., Gebavi, H., Giorgis, F., Goodacre, R., Graham, D., Gracie, K., La Manna, P., Laing, S., Litti, L., Lyng, F.M., Mabbott, S., Malek, K., Malherbe, C., Marques, M.P.M., Meneghetti, M., Mitri, E., Grosev, V.M., Morasso, C., Muhamadali, H., Musto, P., Novara, C., Pannico, M., Penel , G., Piot, O., Rindzevicius, T., Rusu, E., Schmidt, M.S., Sergo, V., Sockalingum, G.D., Untereiner, V., Vanna, R., Wiercigroch, E. & Bonifacio, A. (2020) Surface enhanced Raman spectroscopy for quantitative analysis: results of a large-scale European multi-instrument interlaboratory study. Analytical Chemistry 92, 4053-4064. Supplementary Information.
Ahmed, W.M., Steenwelle, R.J.A., Knobel, H.H., Davie, A., Steijvers, R, Verhoeckx, F., Goodacre, R., Fowler, S., Rijnders, A.J.H.M., & Nijsen, T. (2020) Development of a sensor device with polymer-coated piezoelectric micro-cantilevers for detection of volatile organic compounds. Measurement Science and Technology 31: 035103.
Ashrafi, M., Xu, Y., Muhamadali, H., White, I., Hollywood, K., Baguneid, M., Goodacre, R. & Bayat, A. (2020) A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: an exploratory study. PLoS ONE 15: e0229545.
Chisanga, M., Linton, D., Muhamadali, H., Ellis, D.I., Kimber, R.L., Mironov, A. & Goodacre, R. (2020) Rapid differentiation of Campylobacter jejuni cell wall mutants using Raman spectroscopy, SERS and mass spectrometry combined with chemometrics. Analyst 145, 1236-1249. Supplementary Information.
Langer, J., de Aberasturi, D.J., Aizpurua, J., Alvarez-Puebla, R.A., Auguié, B., Baumberg, J.J., Bazan, G.C., Bell, S.E., Boisen, A., Brolo, A., Choo, J., May, D.C., Deckert, V., Fabris, L., Faulds, K., García de Abajo, F.J., Goodacre, R., Graham, D., Haes, A.J., Haynes, C.L., Huck, H., Itoh, T., Käll, M., Kneipp, J., Kotov, N.A., Kuang, H., Le Ru, E.C., Lee, H.K., Li, J-F., Ling, Y.Y., Maier, S.A., Mayerhöfer, T., Moskovits, M., Murakoshi, K., Nam, J-M., Nie, S., Ozaki, Y., Pastoriza-Santos, I., Pérez-Juste, J., Jürgen Popp, J., Pucci, A., Reich, S., Ren, B., Schatz, G.C., Shegai, T., Schlücker, S., Tay, L-L., Thomas, K.G., Tian, Z-Q., Van Duyne, R.P., Vo-Dinh, T., Wang, Y., Willets, K.A., Xu, C., Xu, HX., Yikai Xu, Y., Yamamoto, Y.S., Zhao, B. & Liz-Marzán, L.M. (2020) Present and Future of Surface Enhanced Raman Scattering. ACS Nano 14, 28-117.
Albóniga O.E., González, O., Alonso, R.M., Xu, Y. & Goodacre, R. (2020) Optimization of XCMS parameters for LC-MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results. Metabolomics 16: 14. Supporting Information.

Uawisetwathana, U., Chevallier, O.P., Xu, Y., Kamolsukyunyong, W., Nookaew, I., Somboon, T., Toojinda, T., Vanavichit, A., Goodacre, R., Elliott, C.T. & Karoonuthaisiri, N. (2019) Global metabolite profiles of rice brown planthopper-resistant traits reveal potential secondary metabolites for both constitutive and inducible defenses. Metabolomics 15: 151.
Rattray, N.J.W., Trivedi, D.K., Xu, Y., Chandola, T., Eendebak, R.J.A.H., Johnson, C.H., Marshall, A.D., Mekli, K., Rattray, Z., Tampubolon, G., Vanhoutte, B., White, I.R., Wu, F.C.W., Pendleton, N., Nazroo, J. & Goodacre, R. (2019) Metabolic dysregulation in vitamin E and carnitine shuttle energy mechanisms identified as drivers behind human frailty. Nature Communications 10: 5027.
Wilkinson, M., Maidstone, R., Loudon, A., Blaikley, J., White, I.R., Singh, D., Ray, D.W., Goodacre, R., Fowler, S.J. & Durrington, H.J. (2019) Circadian rhythm of exhaled biomarkers in health and asthma. European Respiratory Journal 54: 1901068.
Goodacre, R. (2019) The Blind Men and the Elephant: challenges in the analysis of complex natural mixtures. Faraday Discussion 218, 524-539.
Davies, A.N. & Goodacre, R (2019) Are omics the death of Good Sampling Practice? Spectroscopy Europe 31, 17-19.
Muhamadali, H., Watt, A., Xu, Y., Chisanga, M., Subaihi, A., Jones, C., Ellis, D.I., Sutcliffe, O.B. & Goodacre, R. (2019) Rapid detection and quantification of Novel Psychoactive Substances (NPS) using Raman spectroscopy and surface-enhanced Raman scattering. Frontiers in Chemistry 7: 412.
Mori, K., Beauvoit, B.P., Biais, B., Chabane, M., Allwood, J.W., Deborde, C., Maucourt, M., Goodacre, R., Cabasson, C., Moing, A., Rolin, D. & Gibon, Y. (2019) Central metabolism is tuned to the availability of oxygen in developing melon fruit. Frontiers in Plant Science 10: 594.
Goodacre, R. (2019) NEWS: the 2019 Metabolomics publication awards. Metabolomics 15: 66.
Trivedi, D., Sinclair, E., Xu, Y., Sarkar, D., Liscio, C., Banks, P., Milne, J., Silverdale, M., Kunath, T., Goodacre, R. & Barran, P. (2019) Discovery of volatile biomarkers of Parkinson’s disease from sebum. ACS Central Science 5, 599-606.
van Oort, P.M., Brinkman, P., Slingers, G., Koppen, G., Maas, A., Roelofs, J.J., Schnabel, R., Bergmans, D., Raes, M., Goodacre, R., Fowler, S., Schultz, M.J., Bos, L.D., and the BreathDx Consortium (2019) Exhaled breath metabolomics reveals a pathogen-specific response in a rat pneumonia model for two human pathogenic bacteria: a proof-of-concept study. American Journal of Physiology-Lung Cellular and Molecular Physiology 316, L751-L756.
Rani, E., Mohshim, S.A., Ahmad, M.Z., Goodacre, R., Ahmad, S.A.A. & Wong, L.S. (2019) Scanning probe lithography based highly sensitive and selective detection of unamplified genomic DNA of Ganoderma boninense. Polymers 11: 561.
Goodacre, R. (2019) Music to Enjoy Science Lectures By. The Analytical Scientist 72, 42-46.
Chisanga, M., Muhamadali, H., Ellis, D.I. & Goodacre, R. (2019) Enhancing disease diagnosis: biomedical applications of surfaced-enhanced Raman scattering. Applied Science 9: 1163.
Ellis, D.I., Muhamadali, H., Chisanga, M., & Goodacre, R. (2019) Omics methods for the detection of foodborne pathogens. Encyclopedia of Food Chemistry 1, 364-370.
Allwood, J.W., Xu, Y., Martinez-Martin, P., Palau, R., Cowan, A., Goodacre, R., Marshall, A., Stewart, D., & Howarth, C. (2019) Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats. Metabolomics 15: 42.
Weerathunge, P., Ramanathan, R., Torok, V.A., Hodgson, K., Xu, Y., Goodacre, R., Behera, B.K. & Bansal, V. (2019) Ultrasensitive colorimetric detection of murine norovirus using NanoZyme aptasensor. Analytical Chemistry 91, 3270-3276. Supporting Information.
Richardson, P.I.C., Muhamadali, H., Lei, Y., Golovanov, A.P., Ellis, D.I. & Goodacre, R. (2019) Detection of the adulteration of coconut water via NMR Spectroscopy and chemometrics. Analyst 144,1401-1408. Supplementary Information.
Allwood, J.W., Woznicki, T.L., Xu, Y., Foito, A., Aaby, K., Sungurtas, J., Freitag, S., Goodacre, R., Stewart, D., Remberg, S.F., Heide, O.M. & Sønsteby, A. (2019) Application of HPLC-PDA-MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit. Metabolomics 15: 12.
Ellis, D.I., Muhamadali, H., Xu, Y., Eccles, R., Goodall, I. & Goodacre, R. (2019) Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy. Analyst 144, 324-330. Supplementary Information.
Charles, E.D., Muhamadali, H., Goodacre, R. & Pittman, J.K. (2019) Biochemical signatures of acclimation by Chlamydomonas reinhardtii to different ionic stresses. Algal Research 37, 83-91. Supplementary Information.
Ahmed, W., Brinkman, P., Weda, H., Knobel, H., Xu, Y., Rattray, N., Nijsen, T., Vink, T., Santonico, M., Pennazza, G., Montuschi, P., Goodacre, R., Sterk, P. & Fowler, S. (2019) Methodological considerations for large-scale breath analysis studies: lessons from the U-BIOPRED severe asthma project. Journal of Breath Research 13: 016001. Supplementary Data.
Richardson, P.I.C., Muhamadali, H., *Ellis, D.I. & *Goodacre, R. (2019) Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics. Food Chemistry 272, 157-164. Supporting Information.

Xu, Y. & Goodacre, R. (2018) On splitting training and validation set: A comparative study of cross-validation, bootstrap and systematic sampling for estimating the generalization performance of supervised classification model. Journal of Analysis and Testing 2, 249-262. Supporting Information.
Goodacre, R. (2018) Editorial: Metabolomics would like to thank all our referees for their support in 2018. Metabolomics 14: 157.
Dhami, N., Trivedi, D.K., Goodacre, R., Mainwaring, D. & Humphreys, D.P. (2018) Mitochondrial aconitase is a key regulator of energy production for growth and protein expression in Chinese hamster ovary cells. Metabolomics 14: 136. Supporting Info file 1 and file 2.
Ahmed, W., Geranios, P., White, I., Lawal, O., Nijsen, T., Bromley, M.J., Goodacre, R., Read, N.D. & Fowler, S.J. (2018) Development of an adaptable headspace sampling method for metabolic profiling of the fungal volatome. Analyst 143, 4155-4162. Supporting Information.
AlRabiah, H., Allwood, J.W., Correa, E., Xu, Y. & Goodacre, R. (2018) pH plays a role in the mode of action of trimethoprim on Escherichia coli. PLoS ONE 13: e0200272
Chisanga, M., Muhamadali, H., Ellis, D.I. & Goodacre, R. (2018) Surface-enhanced Raman scattering in microbiology: illumination and enhancement of the microbial world. Applied Spectroscopy 72, 987-1000.
Lawal, O., Knobel, H., Weda, H., Bos, L.D., Nijsen, T.M.E., Goodacre, R. & Fowler, S.J. [on behalf of the BreathDx consortium] (2018) Volatile organic compound signature from co-culture of lung epithelial cell line with Pseudomonas aeruginosa. Analyst 143, 3148-3155. Supplementary Information.
MeGraw, V.E., Brown, A.R., Boothman, C., Goodacre, R., Morris, K., Sigee, D., Anderson, L. & Lloyd, J.R. (2018) A novel adaptation mechanism underpinning microbial colonisation of a nuclear fuel storage pond. mBio 9: e02395-17.
Carbonell, P., Jervis, A.J., Robinson, C.J., Yan, C., Dunstan, M., Swainston, N., Vinaixa, M., Hollywood, K.A., Currin, A., Rattray, N.J.W., Taylor, S., Spiess, R., Sung, R., Williams, A.R., Fellows, D., Stanford, N.J., Mulherin, P., Le Feuvre, R., Barran, P., Goodacre, R., Turner, N.J., Goble, C., Chen, G.G., Kell, D.B., Micklefield, J., Breitling, R., Takano, E., Faulon, J-L. & Scrutton, N.S. (2018) 1. An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals. Communications Biology 1: 66.
Broadhurst, D., Goodacre, R., Reinke, S.N., Kuligowski, J., Wilson, I., Lewis, M. & Dunn, W.B. (2018) Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies. Metabolomics 14: 72.
Lawal, O. Knobel, H., Weda, H., Nijsen, T.M.E., Goodacre, R. & Fowler, S.J. (2018) TD/GC-MS amalysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum medium. Metabolomics 14: 66. Supporting Information file 1 and file 2.
Baker, M.J., Byrne, H.J., Chalmers, J., Gardner, P., Goodacre, R., Henderson, A., Kazarian, S.G., Martin, F.L., Moger, J., Stone, N. & Sulé-Suso, J. (2018) Clinical applications of infrared and Raman spectroscopy: state of play and future challenges. Analyst 143, 1735-1757.
Goodacre, R. (2018) NEWS: the 2018 Metabolomics publication awards. Metabolomics 14: 58
Goodacre, R., Graham, D. & Faulds, K. (2018) Recent developments in quantitative SERS: moving towards absolute quantification. Trends in Analytical Chemistry 102, 359-368.
Barley, M., Turner, N. & Goodacre, R. (2018) Improved descriptors for the QSAR modeling of peptides and proteins. Journal of Chemical Information and Modeling 58, 234-243. Supporting Information.
Eendebak, R.J.A.H., Ahern, T., Swiecicka, A., Pye, S.R., O’Neill, T.W., Gyorgy, B., Casanueva, F.F., Maggi, M., Forti, G., Giwercman, A., Han, T.S., Słowikowska-Hilczer, J., Lean, M.E.J., Punab, M., Pendleton, N., Keevil, B.G., Vanderschueren, D., Rutter, M.K., Tampubolon, G., Goodacre, R., Huhtaniemi, I.T. & Wu, F.C.W. (2018) Elevated luteinising hormone despite normal testosterone levels in older men – natural history, risk factors, and clinical features. Clinical Endocrinology 88, 479-490. Supplementary Information.
Morra, R., Del Carratore, F., Muhamadali, H., Horga, L.G., Halliwell, S., Goodacre, R., Breitling, R. & Dixon, N. (2018) Translation stress positively regulates MscL-dependent excretion of cytoplasmic proteins. mBio 9: e02118-17.
Lawal, O., Muhamad Ali, H., Ahmed, W.M., White, I., Nijsen, T., Goodacre, R. & Fowler, S.J. (2018) Headspace volatile organic compounds from bacteria implicated in ventilator-associated pneumonia. Journal of Breath Research 12: 026002. Supplementary Information.

Subaihi, A., Xu, Y., Muhamadali, H., Mutter, S.T., Blanch, E.W., Ellis, D.I. & Goodacre, R. (2017) Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling. Analytical Methods 9, 6636-6644. Supplementary Information.
Kearns, H., Goodacre, R., Jamieson, L., Graham, D. & Faulds, K. (2017) SERS detection of multiple anti-microbial resistant pathogens using nanosensors. Analytical Chemistry 89, 12666-12673. Supplementary Information.
Chisanga, M., Muhamadali, H., Kimber R. & Goodacre, R. (2017) Quantitative detection of isotopically enriched E. coli cells by SERS. Faraday Discussion 205, 331-343. Discussion on this and other papers in the same session. Also here is the conference report on the meeting.
Fisk, H., Xu, Y., Westley, C., Turner, N.J., Micklefield, J. & Goodacre, R. (2017) From multi-step enzyme monitoring to whole-cell biotransformations: development of real-time UVRR spectroscopy. Analytical Chemistry 89, 12527-12532. Supplementary Information.
Ahmed, W.M., Nijsen, T., Lawal, L., Goodacre, R. & Fowler, S.J. (2017) Exhaled volatile organic compounds of infection: a systematic review. ACS Infectious Diseases 3, 695-710.
Ahmed, W.M., Fowler, S.J. & Goodacre, R. (2017) Sniffing out lung infection. Microbiologist (from Society for Applied Microbiology), 18(3; Sept), 20-23.
Mullan, L.A., Mularczyk, E.J., Kung, L.K., Forouhan, M., Wragg, J.M., Goodacre, R., Bateman, J.F., Swanton, E., Briggs, M.D. & Boot-Handford, R.P. (2017) Increased intracellular proteolysis reduces disease severity in an ER stress-associated dwarfism. The Journal of Clinical Investigation 127, 3861-3865. Supplementary Data.
Ellis, D.I., Eccles, R., Xu, Y., Griffen, J., Muhamadali, H., Matousek, P., Goodall, I. & Goodacre, R. (2017) Through-container, extremely low concentration detection of multiple chemical markers of counterfeit alcohol using a handheld SORS device. Scientific Reports 7: 12082. Supplementary Information.
Mabbott, S., Xu, Y. & Goodacre, R. (2017) Objective assessment of SERS thin films: comparison of silver on copper via galvanic displacement with commercially available fabricated substrates. Analytical Methods 9, 4783-4789. Supplementary Information.
Lawal, O., Ahmed, W.M., Nijsen, T.M.E., Goodacre, R. & Fowler, S.J. (2017) Exhaled breath analysis: a review of ‘breath-taking’ methods for off-line analysis. Metabolomics 13: 110.
Driver, T., Trivedi, D.K., McIntosh, O., Dean, A.P., Goodacre, R. & Pittman, J.K. (2017) Two glycerol-3-phosphate dehydrogenases from Chlamydomonas have distinct roles in lipid metabolism. Plant Physiology 174, 2083-2097. Supplementary Information.
Trivedi, D.K., Hollywood, K.A. & Goodacre, R. (2017) Metabolomics for the masses: the future of metabolomics in a personalized world. New Horizons in Translational Medicine 3, 294-305.
Subaihi, A., Trivedi, D.K., Hollywood, K.A., Bluett, M.A., Xu, Y., Muhamadali, H., Ellis, D.I. & Goodacre, R. (2017) Quantitative on-line liquid chromatography-surface-enhanced Raman scattering (LC-SERS) of methotrexate and its major metabolites. Analytical Chemistry 88, 6702-6709. Supporting Information
Barley, M.H., Turner, N.J. & Goodacre, R. (2017) Recommendations on the implementation of genetic algorithms for the directed evolution of enzymes for industrial purposes. ChemBioChem 18, 1087-1097. Supporting Information.
Goodacre, R. & Kell, D.B. (2017) Commentary on “Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks”. FEMS Microbiology Letters 364: fnx018.
Denbigh, J., Perez-Guaita, D., Vernooij, R., Tobin, M., Bambery, K., Xu, Y., Southam, A., Khanim, F., Drayson, M., Lockyer, N., Goodacre, R. & Wood, B. (2017) Probing the action of a novel anti-leukaemic drug therapy at the single cell level using modern vibrational spectroscopy techniques. Scientific Reports 7: 2649. Supplementary Information.
*Westley, C., *Fisk, H., Xu, Y., Hollywood, K.A., Carnell, A.J., Micklefield, J., Turner, N.J. & Goodacre, R. (2017) Real-time monitoring of enzyme-catalysed reactions using deep UV resonance Raman spectroscopy. Chemistry – A European Journal 23, 6983-6987. Supplementary Information.
Huan, T., Forsberg, E.M., Rinehart, D., Johnson, C.H., Ivanisevic, J., Benton, H.P., Fang, M., Aisporna, A., Hilmers, B., Poole, F.L., Thorgersen, M.P., Adams, M.W.W., Krantz, G., Fields, M.W., Robbins, P.D., Niedernhofer, L.J., Ideker, T., Majumber, E.L., Wall, J.D., Rattray, N.J.W., Goodacre, R., Lairson, L.L. & Siuzdak, G. (2017) Systems biology guided by XCMS Online metabolomics. Nature Methods 14, 461-426.
Eendebak, R.J.A.H., Swiecicka, A., Gromski, P.S., Pye, S.R., O’Neill, T.W., Marshall, A., Keevil, B.G., Tampubolon, G., Goodacre, R., Wu, F.C.W. & Rutter, M.K. (2017) Ethnic differences in male reproductive hormones and relationships with adiposity and insulin resistance in older men. Clinical Endocrinology 86, 660-668. Supplementary Information.
Goodacre, R. (2016) NEWS: The 2017 Metabolomics publication awards. Metabolomics 13: 62.
Subaihi, A., Muhamadali, H., Mutter, S.T., Blanch, E., Ellis, D.I. & Goodacre, R. (2017) Quantitative detection of codeine in human plasma using surfaced-enhance Raman scattering via adaptation of the isotopic labelling principle. Analyst, 142, 1099-1105. Supplementary Information.
Ashton, L., Brewster, V.L., Correa, E. & Goodacre, R. (2017) Detection of glycosylation and iron-binding protein modifications using Raman spectroscopy. Analyst 142, 808-814.
Westley, C., Xu, Y., Thilaganathan, B., Carnell, A.J., Turner, N.J. & Goodacre, R. (2017) Absolute quantification of uric acid in human urine using surface enhanced Raman scattering with the standard addition method. Analytical Chemistry 89, 2471-2477. Supplementary Information.
Weber, R.J.M., Lawson, T.N., Salek, R.M., Ebbels, T.M.D., Glen, R.C., Goodacre, R., Griffin, J.L., Haug, K., Koulman, A., Moreno, P., Ralser, M., Steinbeck, C., Dunn, W.B. & Viant, M.R. (2017) Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy. Metabolomics 13: 12.

Subaihi, A., Almanqur, L., Muhamadali, H., AlMasoud, N., Ellis, D.I., Trivedi, D.K., Hollywood, K.A., Xu, Y. & Goodacre, R. (2016) Rapid, accurate, and quantitative detection of propranolol in multiple human biofluids via surface-enhanced Raman scattering. Analytical Chemistry, 88, 10884-10892. Supporting Information.
Xu, Y., Muhamadali, H., Sayqal, A., Dixon, N. & Goodacre, R. (2016) Partial least squares with structured output for modelling the metabolomics data obtained from complex experimental designs: A study into the Y-block coding. Metabolites 6, 38. Supporting Info.
AlMasoud, N., Xu, Y., Ellis, D.I., Rooney, P., Turton, J.F. & Goodacre, R. (2016) Rapid discrimination of Enterococcus faecium strains using phenotypic analytical techniques. Analytical Methods 8, 7603-7613. Supporting Info.
Eendebak, R.J.A.H., Huhtaniemi, I.T., Pye, S.R., Ahern, T., O’Neill, T.W., Bartfai, G., Casanueva, F.F., Maggi, M., Forti, G., Alston, R.D., Giwercman, A., Han, T.S., Kula, K., Lean, M.E.J., Punab, M., Pendleton, N., Keevil, B.G., Boonen, S., Vanderschueren, D., Rutter, M.K., Tampubolon, G., Goodacre, R., Wu, F.C.W., for the EMAS Group (2016) The Androgen Receptor CAG repeat is not related to changes in androgen-sensitive endpoints in community-dwelling older European men. European Journal of Endocrinology 175, 583-593.
AlMasoud, N., Xu, Y., Trivedi, D.K., Salivo, S., Abban, T., Rattray, N.J.W., Szula, E., AlRabiah, H., Sayqal, A. & Goodacre, R. (2016) Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry. Analytical and Bioanalytical Chemistry 408, 7865-7878. Supporting Information – pdf and xls.
Wang, Y., Song, Y., Tao, Y., Muhamadali, H., Goodacre, R., Zhou, N-Y., Gail, P., Xu, J. & Huang, W. (2016) Reverse and multiple stable isotope probing to study bacterial metabolism and interactions at the single cell level. Analytical Chemistry 88, 9443-9450. Supporting Information.
Dyson, B.C., Miller, M.A.E., Feil, R., Rattray, N.J.W., Bowsher, C.G., Goodacre, R., Lunn, J.E. & Johnson, G.N. (2016) FUM2, a cytosolic fumarase, is essential for acclimation to low temperature in Arabidopsis thaliana. Plant Physiology 172, 118-127. Supplementary Information.
Muhamadali, H., Subaihi, A., Mohammadtaheri, M., Xu, Y., Ellis, D.I., Ramanathan, R., Bansal, V. & Goodacre, R. (2016) Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting. Analyst 141, 5127-5136. Supplementary Information.
Cheung, M., Lee, W.W.Y., Cowcher, D.P., Goodacre, R. & Bell, S.E.J. (2016) SERS of meso-droplets supported on superhydrophobic wires allows exquisitely sensitive detection of dipicolinic acid, an anthrax biomarker, considerably below the infective dose. Chemical Communications 52, 9925-9928. Supplementary Information.
Ellis, D.I., Muhamadali, H., Allen, D.P., Elliott, C.T. & Goodacre, R. (2016) A flavour of omics approaches for the detection of food fraud. Current Opinion in Food Science 10, 7-15.
Ellis, D.I., Ellis, J., Muhamadali, H., Xu, Y., Horn, A.B. & Goodacre, R. (2016) Rapid, high-throughput, and quantitative determination of orange juice adulteration by Fourier-transform infrared spectroscopy. Analytical Methods 8, 5581-5586. Supplementary Information.
Sayqal, A., Xu, Y., Trivedi, D.K., AlMasoud, N., Ellis, D.I., Rattray, N.J.W. & Goodacre, R. (2016) Metabolomics analysis reveals the participation of efflux pumps and ornithine in the response of Pseudomonas putida DOT-T1E cells to challenge with propranolol. PLoS ONE 11: e0156509.
Carbonell, P., Currin, A., Dunstan, M., Fellows, D., Jervis, A., Rattray, N.J.W., Robinson, C.J., Swainston, N., Vinaixa, M., Williams, A., Yan, C., Barran, P., Breitling, R., Chen, G.G-Q. Faulon, J-L., Goble, C., Goodacre, R., Kell, D.B., Le Feuvre, R., Micklefield, J., Scrutton, N.S., Shapira, P., Takano, E. & Turner, N.J. (2016) SYNBIOCHEM – a SynBio foundry for the biosynthesis and sustainable production of fine and speciality chemicals. Biochemical Society Transactions 44, 675-677.
Goodacre, R. (2016) NEWS: the 2016 Metabolomics publication awards. Metabolomics 12: 119.
Sayqal, A., Xu, Y., Trivedi, D.K., AlMasoud, N., Ellis, D.I., Muhamadali, H., Rattray, N.J.W., Webb, C. & Goodacre, R. (2016) Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry. Metabolomics 12: 112. SI files: 1 (Figs + Tables S1-S3) – 2 (Table S4) – 3 (Table S5).
AlMasoud, N., Correa, E., Trivedi, D.K. & Goodacre, R. (2016) Fractional Factorial Design of MALDI-TOF-MS sample preparations for the optimized detection of phospholipids and acylglycerols. Analytical Chemistry 88, 6301-6308. Supporting Information.
Harvie, M., Sims, A., Pegington, M., Spence, K., Mitchell, A., Vaughan, A., Allwood, W., Xu, Y., Rattray, N.J.W., Goodacre, R., Evans, D.G., Mitchell, E., McMullan, D., Howell, A. & Clarke, R.C. (2016) Intermittent energy restriction induces changes in breast gene expression and systemic metabolism. Breast Cancer Research 18: 57. Supporting Info. 1: (Figures); 2: (Tables).
Westley, C., Xu, Y., Carnell, A.J., Turner, N.J. & Goodacre, R. (2016) Label-free surface enhanced Raman scattering approach for high-throughput screening of biocatalysts. Analytical Chemistry 88, 5898-5903. Supplementary Information.
Higham, A., Rattray, N.J.W., Dewhurst, J.A., Trivedi, D., Fowler, S.J., Goodacre, R. & Singh, D. (2016) Electronic cigarette exposure triggers neutrophil inflammatory responses. Respiratory Research 17: 56.
Ellis, D.I. & Goodacre, R. (2016) Detecting food authenticity and integrity. Analytical Methods 8, 3281-3283.
Ogbaga, C.O., Stepien, P., Dyson, B.C., Rattray, N.J.W., Ellis, D.I., Goodacre, R. & Johnson, G.N. (2016) Biochemical analyses of sorghum varieties reveal differential mechanisms of tolerating drought. PLoS ONE 11: e0154423.
Sayqal, A., Xu, Y., Trivedi, D., AlMasoud, N., Ellis, D.I. & Goodacre, R. (2016) Metabolic fingerprinting of Pseudomonas putida DOT-T1E strains: understanding the influence of divalent cations in adaptation mechanisms following exposure to toluene. Metabolites 6, 14.
Currie, F., Broadhurst, D.I., Dunn, W.B., Sellick. C.A. & Goodacre, R. (2016) Metabolomics reveals the physiological response of Pseudomonas putida KT2440 (UWC1) after pharmaceutical exposure. Molecular BioSystems 12, 1367-1377. SI: 1 (Materials and Methods); 2 (Metabolite details); 3 (Figures and Tables).
Harrigan, G.G., Venkatesh, T.V., Leibman, M., Blankenship, J., Perez, T., Halls, S., Chassy, A.W., Fiehn, O., Xu, Y. & Goodacre, R. (2016) Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait. Metabolomics 12: 82.
Trivedi, D., Hollywood, K.A., Rattray, N.J.W., Ward, H., Trivedi, D.K., Greenwood, J., Ellis, D.I. & Goodacre, R. (2016) Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork. Analyst 141, 2155-2164.
Decuypere, S., Maltha, J., Deborggraeve, S., Rattray, N.J.W., Issa, G., Bérenger, K., Lompo, P., Tahita, M.C., Ruspasinghe, T., McConville, M., Goodacre, R., Tinto, H., Jacobs, J. & Carapetis, J.R. (2016) Towards improving point-of-care diagnosis of non-malaria febrile illness: a metabolomics approach. PLoS Neglected Tropical Diseases 10: e0004480. SI: 1 (metabolites in xls); 2 (methods); 3 (results).
Goodacre, R. (2016) Say hello to Dr Warwick Dunn! Metabolomics’ new Reviews Editor. Metabolomics 12: 54.
Cowcher, D.P., Deckert-Gaudig, T., Brewster, V.L., Ashton. L., Deckert, V. & Goodacre, R. (2016) The detection of protein glycosylation using tip enhanced Raman scattering. Analytical Chemistry 88, 2105-2112. Supplementary Information.
Muhamadali, H., Xu, Y., Morra, R., Trivedi, D.K., Rattray, N.J.W., Dixon, N. & Goodacre, R. (2016) Metabolomic analysis of riboswitch containing E. coli recombinant expression system. Molecular BioSystems 12, 350-361. Supplementary Information.
Fisk, H., Westley, C., Turner, N.J. & Goodacre, R. (2016) Achieving optimal SERS through enhanced experimental design. Journal of Raman Spectroscopy 47, 59-66.
Muhamadali, H., Weaver, D., Subaihi, A., AlMasoud, N., Trivedi, D.K., Ellis, D.I., Linton, D. & Goodacre, R. (2016) Chicken, beams, and Campylobacter: rapid differentiation of foodborne bacteria via vibrational spectroscopy and MALDI-mass spectrometry. Analyst 141, 111-122. Supporting Information.
Goodacre, R. (2016) Continued growth, continual progress, and continuous publications. Metabolomics 12: 17.
Rocca-Serra, P., Salek, R.M., Arita, M., Correa, E., Dayalan, S., Gonzalez-Beltran, A., Ebbels, T.M.D., Goodacre, R., Hastings, J, Haug, K., Koulman, A., Nikolski, M., Oresic, M., Sansone, S.-A., Schober, D., Smith, J., Steinbeck, C., Viant, M.R. & Neumann, S. (2016) Data standards can boost metabolomics research, and if there is a will, there is a way. Metabolomics 12: 14.
Bajhaiya, A.K., Dean, A.P., Driver, T., Trivedi, D.K., Rattray, N.J.W., Allwood, J.W., Goodacre, R. & Pittman, J.K. (2016) High-throughput metabolic screening of microalgae genetic variation in response to nutrient limitation. Metabolomics 12: 9.

Valle, A., Cabrera, G., Muhamadali, H., Trivedi, D.K., Rattray, N.J.W., Goodacre, R., Cantero, D. & Bolivar, J. (2015) A systematic analysis of TCA Escherichia coli mutants reveals suitable genetic backgrounds for enhanced hydrogen and ethanol production using glycerol as main carbon source. Biotechnology Journal 10, 1750-1761. Supplementary Information.
Mitchell, A., Ashton, L., Yang, X.B., Goodacre, R., Smith, A. & Kirkham, J. (2015) Detection of early stage changes associated with adipogenesis using Raman spectroscopy under aseptic conditions. Cytometry Part A 87A, 1012-1019.
Ellis, D.I., Muhamadali, H., Haughey, S.A., Elliott, C.T. & Goodacre, R. (2015) Point-and-shoot: rapid quantitative detection methods for on-site food fraud analysis – moving out of the laboratory and into the food supply chain. Analytical Methods 7, 9401-9414.
Armitage, E., Kotze, H.L., Allwood, J.W., Dunn, W.B, Goodacre, R. & Williams, K.J. (2015) Metabolic profiling reveals potential metabolic markers associated with Hypoxia Inducible Factor-mediated signalling in hypoxic cancer cells. Scientific Reports 5, 15649.
Mitchell, A., Ashton, L., Yang, X.B., Goodacre, R.,Smith, A. & Kirkham, J. (2015) Raman spectroscopy using an aseptic method can characterise osteo-induction in dental pulp stromal cells. Analyst 140, 7347-7354.
Salek, R.M., Neumann, S., Schober, D., Hummel, J., Billiau, K., Kopka, J., Correa, E., Reijmers, T., Rosato, A., Tenori, L., Turano, P., Marin, S., Deborde, C., Jacob, D., Rolin, D., Dartigues, B., Conesa, P., Haug, K., Rocca-Serra, P., O’Hagan, S., Hao, J., van Vliet, M., Sysi-Aho, M., Ludwig, C., Bouwman, J., Cascante, M., Ebbels, T., Griffin, J.L., Moing, A., Nikolski, M., Oresic, M., Sansone, S-A., Viant, M.R., Goodacre, R., Günther, U.L., Hankemeier, T., Luchinat, C., Walther, D. & Steinbeck. C. (2015) Coordination of standards in metabolomics (COSMOS): Facilitating integrated metabolomics data access. Metabolomics 11, 1587-1597. Erratum (address change only no science!)
Alharbi, O., Xu, Y. & Goodacre, R. (2015) Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface enhanced Raman scattering. Analytical and Bioanalytical Chemistry 407, 8253-8261. Supplementary Information.
Muhamadali, H., Xu, Y., Ellis, D.I., Trivedi, D., Rattray; N.J.W., Bernaerts, K. & Goodacre, R. (2015) Metabolomics investigation of recombinant mTNFα production in Streptomyces lividans. Microbial Cell Factories 14, 157. Supplementary Information.
Sørensen, K.M, Westley, C., Goodacre, R. & Engelsen, S.B. (2015) Simultaneous quantification of the boar-taint compounds skatole and androstenone by surface enhanced Raman scattering (SERS) and multivariate data analysis. Analytical and Bioanalytical Chemistry 407,7787-7795. Supplementary Information
Sellick, C.A., Croxford, A.S., Maqsood, A.R., Stephens, G.M., Westerhoff, H.V., Goodacre, R. & Dickson, A.J. (2015) Metabolic profiling of the effectiveness of feeds for biomass and recombinant product generation in CHO cells. Biotechnology Journal 10, 1434-1445.
Alharbi, O., Xu, Y. & Goodacre, R. (2015) Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering. Analyst 140, 5965-5970. Supplementary Information.
Diez, V., Loznik, M., Taylor, S., Winn, M., Rattray, N., Podmore, H., Micklefield, J., Goodacre, R., Medema, M., Müller, U., Bovenberg, R., Janssen, D. & Takano, E. (2015) Functional exchangeability of oxidase and dehydrogenase reactions in the biosynthesis of hydroxyphenylglycine, a non-ribosomal peptide building block. ACS Synthetic Biology 7, 796-807. Supplementary Information.
Hollywood, K.A., Winder, C.L., Dunn, W.B., Broadhurst, D., Griffiths, C.E.M. & Goodacre, R. (2015) Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells. Molecular BioSystems 11, 2198-2209. Supplementary Information.
Driver, T., Bajhaiya, A., Allwood, J.W., Goodacre, R., Pittman, J.K. & Dean, A.P. (2015) Metabolic responses of eukaryotic microalgae to environmental stress limits the ability of FT-IR spectroscopy for species identification. Algal Research 11, 148-155.
Brown, A.R., Correa, E., Xu, Y., AlMasoud, N., Pimblott, S.M., Goodacre, R. & Lloyd, J.R. (2015) Phenotypic characterisation of Shewanella oneidensis MR-1 exposed to X-radiation. PLoS ONE 10: e0131249.
White, M., Payne, K.A.P., Fisher, K., Parker, D., Rattray, N.J.W., Trivedi, D., Goodacre, R., Rigby, S.E.J., Scrutton, N.S., Hay, S. & Leys, D. (2015) UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis. Nature 522, 502-506.
Payne, K.A.P., White, M., Fisher, K., Khara, B., Parker, D., Rattray, N.J.W., Trivedi, D., Goodacre, R., Beveridge, R., Barran, P., Rigby, S.E.J., Scrutton, N.S., Hay, S. & Leys, D. (2015) A new cofactor supports reversible decarboxylation of α,β-unsaturated acids reminiscent of 1,3-dipolar cycloaddition chemistry. Nature 522, 497-501.
Dyson, B., Allwood, J.W., Feil, R., Xu, Y., Miller, M., Bowsher, C., Goodacre, R., Lunn, J. & Johnson, G.N. (2015) Acclimation of metabolism to light in Arabidopsis thaliana – the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation. Plant, Cell and Environment 38, 1404-1417. Supplementary Information.
Mabbott, S., Alharbi, O., Groves, K. & Goodacre, R. (2015) Application of surface enhanced Raman scattering to the solution based detection of a popular legal high, 5,6-methylenedioxy-2-aminoindane (MDAI). Analyst 140, 4399-4406. Supplementary Information.
Allwood, J.W., Chandra, S., Xu, Y., Dunn, W.B., Correa, E., Hopkins, L., Goodacre, R., Tobin, A. & Bowsher, C. (2015) Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions. Phytochemistry 15, 99-111.
Gromski, P. S., Muhamadali, H., Ellis, D.I., Xu, Y., Correa, E., Turner, M.L. & Goodacre, R. (2015) A tutorial review: Metabolomics and partial least squares-discriminant analysis – a marriage of convenience or a shotgun wedding. Analytical Chimica Acta 879, 10-23.
Muhamadali, H., Xu, Y., Ellis, D.I., Allwood, J.W., Rattray, N.J.W., Correa, E., Alrabiah, H., Lloyd, J.R. & Goodacre, R. (2015) Metabolic profiling of Geobacter sulfurreducens during scale-up. Applied and Environmental Microbiology 81, 3288-3298. Supplementary Information.
Bradbury, J. Genta-Jouve, G., Allwood, J.W., Dunn, W.B., Goodacre, R., Knowles, J.D., He, S. & Viant, M.R. (2015) MUSCLE: Automated closed loop multi-objective evolutionary LC-MS/MS method optimisation for targeted analysis. Bioinformatics 31, 975-977. Supplementary Information.
Gromski, P.S., Xu, Y., Hollywood, K.A., Turner, M.L. & Goodacre, R. (2015) Influence of different scaling approaches on classification accuracy of metabolomics data. Metabolomics 11, 684-695. Supplementary Information.
Muhamadali, H., Chisanga, M., Subaihi, A. & Goodacre, R. (2015) Combining Raman and FT-IR spectroscopy with quantitative isotopic labelling for differentiation of E. coli cells at community and single cell levels. Analytical Chemistry 87, 4578-4586. Supplementary Information.
Najdekr, L., Gardlo, A., Mádrová, L., Friedecký, D., Janečková, H., Correa, E.S., Goodacre, R. & Adam, T. (2015) Oxidized phosphatidylcholines suggest oxidative stress in patients with medium-chain acyl-CoA dehydrogenase deficiency. Tatlanta 139, 62-66.
Drogan, D., Dunn, W.B., Lin, W., Buijsse, B., Schulze, M.B., Langenberg, C., Brown, M., Floegel, A., Dietrich, S., Rolandsson, O., Wedge, D.C., Goodacre, R., Forouhi, N.G., Sharp, S.J., Spranger, J., Wareham, N.J. & Heiner, H. (2015) Untargeted metabolic profiling identifies altered serum metabolites of type 2 diabetes mellitus in a prospective, nested case-control study. Clinical Chemistry 61, 487-497. Supplementary Information file 1 and file 2.
Fowler, S.J., Basanta-Sanchez, M., Xu, Y., Goodacre, R. & Dark, P.M. (2015) Surveillance for lower airway pathogens in mechanically ventilated patients by metabolomic analysis of exhaled breath: a case-control study. Thorax 70, 320-325. Supplementary Information.
Allwood, J.W., AlRabiah, H., Correa, E., Vaughan, A., Xu, Y., Upton, M. & Goodacre, R. (2015) A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged Escherichia coli. Metabolomics 11, 438-453.
Ashton, L. Hollywood. K.A. & Goodacre, R. (2015) Making colourful sense of Raman images of single cells. Analyst 140, 1852-1858.
Ashton, L., Hogwood, C.E.M., Tait, A.S., Kuligowski, J., Smales, C.M., Bracewell, D.G., Dickson, A.J. & Goodacre, R. (2015) UV resonance Raman spectroscopy: A process analytical tool for host cell DNA and RNA dynamics in mammalian cell lines. Journal of Chemical Technology and Biotechnology 90, 237-243.
Dunn, W.B., Lin, W., Broadhurst, D., Begley, P., Brown, M., Zelena, E., Vaughan, A.A., Halsall, A., Harding, N., Knowles, J.D., Francis-McIntyre, S., Tseng, A., Ellis, D.I., O’Hagan, S., Aarons, G., Benjamin, B., Chew-Graham, S., Moseley, C., Potter, P., Winder, C.L., Potts, C., Thornton, P., McWhirter, C., Zubair, M., Pan, M., Burns, A., Cruickshank, J.K., Jayson, G.C., Purandare, N., Wu, F.C.W., Finn, J.D., Haselden, J.N., Nicholls, A.W., Wilson, I. D., Goodacre, R. & Kell, D.B. (2015) Molecular phenotyping of a UK population: defining the human serum metabolome. Metabolomics 11, 9-26.
Goodacre, R. (2015) I spy with my little eye something beginning with … ‘H’ Metabolomics 11, 6-8.
Gromski, P.S., Correa, E., Vaughan, A.A., Wedge, D.C., Turner, M.L. & Goodacre, R. (2014) A comparison of different chemometrics approaches for the robust classification of electronic nose data. Analytical and Bioanalytical Chemistry 406, 7581-7590. Supplementary Information.
Gomez de la Cuesta, R., Goodacre, R. & Ashton, L. (2014) Monitoring antibody aggregation using Raman spectroscopy and perturbation-correlation moving windows. Analytical Chemistry 86, 11133-11140.
Cowcher, D.P., Jarvis, R.M. & Goodacre R (2014) Quantitative on-line liquid chromatography-surface enhanced Raman scattering of purine bases. Analytical Chemistry 86, 9977-9984. Supplementary Information.
Xu, Y., Goodacre, R. & Harrigan, G.G. (2014) Compositional equivalence of grain from multi-trait drought-tolerant maize hybrids to that of a conventional comparator: univariate and multivariate assessments. Journal of Agriculture and Food Chemistry 62, 9597-9608.
Rattray, N.J.W., Hamrang, Z., Trivedi, D.K., Goodacre, R. & Fowler, S.J. (2014) Taking your breath away: Metabolomics breathes life in to personalised medicine. Trends in Biotechnology 32, 538-548.
Hooks, M.A., Allwood, J.W., Harrison, J.K., Kopka, J., Erban, A., Goodacre, R. & Balk, J. (2014) Selective induction and subcellular distribution of ACONITASE 3 reveal the importance of cytosolic citrate metabolism during lipid mobilization in Arabidopsis. Biochemical Journal 463, 309-317.
Anderson, S.G., Dunn, W.B., Banerjee, M., Brown, M., Broadhurst, D.I., Goodacre, R., Cooper, G.J.S., Kell, D.B. & Cruickshank, J.K. (2014) Evidence that multiple defects in lipid regulation occur before hyperglycemia during the prodrome of type-2 diabetes. PLoS ONE 9: e103217.
Alharbi, O., Xu, Y. & Goodacre, R. (2014) Simultaneous multiplexed quantification of nicotine and its metabolites using surface enhanced Raman scattering. Analyst 139, 4820-4827.
AlMasoud, N., Xu, Y., Nicolaou, N. & Goodacre, R. (2014) Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species. Analytica Chimica Acta 840, 49-57. Supplementary Information file 1 and file 2.
AlRabiah, H., Xu, Y., Rattray, N.J., Vaughan, A.A., Gibreel, T., Sayqal, A., Upton, M., Allwood, J.W. & Goodacre, R. (2014) Multiple metabolomics of uropathogenic E. coli reveal different information content in terms of metabolic potential compared to virulence factors. Analyst 139, 4193-4199. Supplementary Information.
Gromski, P.S., Xu, Y., Kotze, K.L., Correa, E., Ellis, D.I., Armitage, E.G., Turner, M.L. & Goodacre, R. (2014) Influence of missing values substitutes on multivariate analysis of metabolomics data. Metabolites 4, 433-452. Supplementary Information.
Gromski, P.S., Xu, Y., Correa, E., Ellis, D.I., Turner, ML.. & Goodacre, R. (2014) A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data. Analytica Chimica Acta 829, 1-8. Supplementary Information file 1, file 2 and file 3.
Dawson, S.E., Gibreel, T., Nicolaou, N., AlRabiah, H., Xu, Y., Goodacre, R. & Upton, M. (2014) Implementation of infrared spectroscopy for rapid typing of uropathogenic E. coli. European Journal of Clinical Microbiology & Infectious Diseases 33, 383-388.
Booth, S.G., Cowcher, D.P., Goodacre, R. & Dryfe, R.A.W. (2014) Electrochemical modulation of SERS at the liquid-liquid Interface. Chemical Communications 50, 4482-4484. Supplementary Information.
Xu, Y., Fowler, S.J., Bayat, A. & Goodacre, R. (2014) Chemometrics models for overcoming high between subject variability: applications in clinical metabolic profiling studies. Metabolomics 10, 375-385. Supplementary Information.
Kell, D.B. & Goodacre, R. (2014) Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery. Drug Discovery Today 19, 171-182.
Allwood, J.W., Cheung, W., Xu, Y., Mumm, R, de Vos, R.C.H., Biais, B., Deborde, C., Maucourt, M., Rolin, D., Moing, A., Hall, R.D. & Goodacre, R. (2014) Metabolomics in melon: a new opportunity for aroma analysis. Phytochemistry 99, 61-72.
Gracie, K., Correa, E., Mabbott, S., Dougan, J.A., Graham, D., *Goodacre, R. & *Faulds, K. (2014) Simultaneous detection and quantification of three bacterial meningitis pathogens by SERS. Chemical Science 5, 1030-1040.
Kim, D.-H., Allwood, J.W., Moore, R.E., Dunn, W.B., Xu, Y., Hampson, L., Hampson, I.N. & Goodacre, R. (2014) A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells. Molecular BioSystems 10, 398-411.
Goodacre, R. (2014) Water, water, every where, but rarely any drop to drink. Metabolomics 10, 5-7.
Barry, S., Dawson, K., Correa, E., Goodare, R. & O’Riordan, A. (2013) Highly sensitive detection of nitroaromatic explosives at discrete nanowire arrays. Faraday Discussion 164, 283-293.
Wang, Y., Ji, Y., Wharfe, E., Meadows, R., March, P., Goodacre, R., Xu, J. & Huang, W. (2013) Rapid Raman activated cell ejection for isolation of single cells. Analytical Chemistry 85, 10697-10701. Supplementary Information.
Kotze, H.L., Armitage, E.G., Sharkey, K.J., Allwood, J.W., Dunn, W.B., Williams, K.J. & Goodacre, R. (2013) A novel untargeted metabolomics correlation-based network analysis incorporating human metabolic reconstructions. BMC Systems Biology 7: 107.
Salek, R.M., Steinbeck, C., Goodacre, R., Viant, M.R. & Dunn, W.B. (2013) The role of reporting standards for metabolite annotation and identification in metabolomic studies. GigaScience 2: 13
Ashton, L., Xu, Y., Brewster, V.L., Cowcher, D.P., Sellick, C.A., Dickson, A., Stephens, G.M. & Goodacre, R. (2013) The challenge of applying Raman spectroscopy to monitor recombinant antibody production. Analyst 138, 6977-6985.
Ellis, D.I., Cowcher, D.P., Ashton, L., O’Hagan, S. & Goodacre, R. (2013) Illuminating disease and enlightening biomedicine: Raman spectroscopy as a diagnostic tool. Analyst 138, 3871-3884.
Xu, Y., Correa, E. & Goodacre R. (2013) Integrating multiple analytical platforms and chemometrics for comprehensive metabolic profiling: application to meat spoilage detection. Analytical and Bioanalytical Chemistry 405, 5063-6074.
Schuhmacher, R., Rudolf Krska, R., Weckwerth, W. & Goodacre, R. (2013) Metabolomics and metabolite profiling. Analytical and Bioanalytical Chemistry 405, 5003-5004.
Wang, H., Correa, E., Dunn, W.B, Winder, C., Goodacre, R. & Lloyd, J.R. (2013) Electron donor and acceptor ratios control anaerobic electron transfer pathways in Shewanella oneidensis. Metabolomics 9, 642-656.
Brewster, V.L., Ashton, L. & Goodacre R. (2013) Monitoring guanidinium-induced structural changes in ribonuclease proteins using Raman spectroscopy and 2D correlation analysis. Analytical Chemistry 85, 3570-3575.
Cowcher, D.P., Xu, Y. & Goodacre, R. (2013) Portable, quantitative detection of Bacillus bacterial spores using surface-enhanced Raman scattering. Analytical Chemistry 85, 3297-3302.
Lien, S.K., Sletta, H., Ellingsen, T.E., Valla, S., Correa, E., Goodacre, R., Vernstad, K., Borgos, S.E.F. & Bruheim, P. (2013) Investigating alginate production and carbon utilisation in Pseudomonas fluorescens SBW25 using mass spectrometry-based metabolic profiling. Metabolomics 9, 403-417.
Dunn, W.B., Erban, A., Weber, R.J.M., Creek, D.J., Brown, M., Brietling, R., Hankemeier, T., Goodacre, R., Neumann, S., Kopka, J. & Viant, M.R. (2013) Mass Appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics. Metabolomics 9, S44-S66.
Draper, J., Lloyd, A.J., Goodacre, R. & Beckmann, M. (2013) Flow infusion electrospray ionisation mass spectrometry for high throughput, non-targeted metabolite fingerprinting. Metabolomics 9, S4-S29.
AlRabiah, H., Correa, E., Upton, M. & Goodacre, R. (2013) High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy. Analyst 138, 1363-1369. Supplementary Information.
Mabbott, S., Correa, E., Cowcher, D.P., Allwood, J.W. & Goodacre, R. (2013) The optimisation of parameters for the quantitative surface enhanced Raman scattering (SERS) detection of mephedrone using a fractional factorial design and a portable Raman spectrometer. Analytical Chemistry 85, 923-931. Supplementary Information file 1 and file 2.
Shakirova, L., Grube, M., Goodacre, R., Gavare, M., Auzina, L., Zikmanis, P. (2013) FT-IR spectroscopic investigation of bacterial cell envelopes from Zymomonas mobilis which have different surface hydrophobicities. Vibrational Spectroscopy 64, 51-57.
Mabbott,S., Eckman, A., Casiraghi, C. & Goodacre, R. (2013) 2p or not 2p: Tuppence-based SERS for the detection of illicit materials. Analyst 138, 118-122.
Argyri, A.A., Jarvis, R.M., Wedge, D., Xu, Y., Panagou, E., Goodacre, R., & Nychas, G-J.E. (2013) A comparison of Raman and FT-IR spectroscopy for the prediction of meat spoilage. Food Control 29, 461-470.
Goodacre, R. (2013) The devil is in the detail. Metabolomics 9, 1-2.
Vaughan, A.A., Dunn, W.B., Allwood, J.W., Wedge, D.C., Blackhall, F.H., Whetton, A.D., Dive, C. & Goodacre, R. (2012) Liquid chromatography-mass spectrometry calibration transfer and metabolomics data fusion. Analytical Chemistry 84, 9848-9857. Supplementary Information.
Levene, C., Correa, E., Blanch, E.W. & Goodacre, R. (2012) Enhancing surface enhanced Raman scattering (SERS) detection of Propranolol with multiobjective evolutionary optimization. Analytical Chemistry 84, 7899-7905. Supplementary Information.
Prest, J.E., Baldock, S.J., Fielden, P.R., Goddard, N.J., Goodacre, R., O’Connor, R., Treves Brown, B.J. (2012) Miniaturised free flow isotachophoresis of bacteria using an injection moulded separation device. Journal of Chromatography B 903, 53-39.
Rehman, S., Xu, Y., Dunn, W.B., Rattray, M., Day, P.J., Westerhoff, H.V., Goodacre, R. & Bayat, A. (2012) Dupuytren’s Disease metabolite analyses reveals alterations following initial short-term fibroblast culturing. Molecular BioSystems 8, 2274-2288.
Nicolaou, N., Xu, Y. & Goodacre, R. (2012) Rapid detection and quantification of bacterial spoilage in milk and pork meat using MALDI-ToF-MS and multivariate analysis. Analytical Chemistry 84, 5951-5958.
Ellis, D.I., Brewster, V.L., Dunn, W.B., Allwood, J.W., Golovanov, A.P. & Goodacre, R. (2012) Fingerprinting food: current technologies for the detection of food adulteration and contamination. Chemical Society Reviews 41, 5706-5727.
Dunn, W.B., Summers, A., Brown, M., Goodacre, R., Lambie, M., Johnson, T., Wilkie, M., Davies, S., Topley, N. & Brenchley, P. (2012) Proof-of-principle study to detect metabolic changes in peritoneal dialysis effluent in patients who develop encapsulating peritoneal sclerosis. Nephrology Dialysis Transplantation 27, 2502-2510.
Correa, E. Sletta, H., Ellis,D.I., Hoel, S., Ertesvåg, H., Ellingsen, T.E., Valla, S. & Goodacre, R.(2012) Rapid reagentless quantification of alginate biosynthesis in Pseudomonas fluorescens bacteria mutants using FT-IR spectroscopy coupled to multivariate partial least squares regression. Analytical and Bioanalytical Chemistry 403, 2591-2599.
Mabbott, S., Larmour, I.,Vishnyakov, V., Xu, Y., Graham, D. & Goodacre, R. (2012) The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper. Analyst 137, 2791-2798.
Xu, Y. & Goodacre, R.(2012) Multiblock principal componentanalysis: an efficient tool for analyzing metabolomics data which containmultiple influential factors. Metabolomics 8, S37-S51.
Allwood, J.W., Parker, D.,Beckmann, M., Draper, J. & Goodacre, R. (2012) Fourier transform ion cyclotron resonance mass spectrometry for plant metabolite profiling and metabolite identification. Methods in Molecular Biology 860, 157-176.
Allwood, J.W., Heald, J., Lloyd,A.J., Goodacre, R. & Mur, L.A.J. (2012) Separating the inseparable: The metabolomic analysis of plant-pathogen interactions. Methods in Molecular Biology 860, 31-49.
Ellis, D.I. & Goodacre, R.(2012) Metabolomics-assisted synthetic biology. Current Opinion in Biotechnology 23, 22-28.
Goodacre, R. (2012) No seven year itch for Metabolomics. Metabolomics 8, 1.
Allwood, J.W., De Vos, R.C.H.,Moing, A., Deborde, C., Erban, A., Kopka, J., Goodacre, R. & Hall, R.D.(2011) Plant metabolomics and its potential for systems biology research: background concepts, technology, andmethodology. Methods in Enzymology 500, 299-336.
Dunn, W.B., Goodacre, R.,Neyses, L. & Mamas, M. (2011) The integration of metabolomics in to cardiovascular disease research: current achievements and a future outlook in heart disease and diabetes. Bioanalysis 3, 2205-2222.
Ashton, L., Johannessen, C.& Goodacre, R. (2011) The importanceof protonation in the investigation of protein phosphorylation using Ramanspectroscopy and Raman optical activity. Analytical Chemistry 83,7978-7983.
Rehman, S., Goodacre, R., Day,P.J., Bayat, A. & Westerhoff, H.V. (2011) Dupuytren’s: a systems biology disease. Arthritis Research and Therapy 13, 238.
Sellick, C.A., Croxford, A.S.,Maqsood, A.R., Westerhoff, H.V., Stephens, G.M., Goodacre, R. & Dickson,A.J. (2011) Metabolite profilingof recombinant CHO cells: Designing tailored feeding regimes that enhancerecombinant antibody production. Biotechnology & Bioengineering108, 3025-3031.
Ashton, L., Lau, K., Winder,C.L. & Goodacre, R. (2011) RamanSpectroscopy: Lighting up the future of microbial identification. Future Microbiology 6, 991-997.
Wedge, D.C., Allwood, J.W.,Dunn, W.B., Vaughan, A.A., Simpson, K., Brown, M., Priest, L., Blackhall, F.H.,Whetton, A.D., Dive, C. & Goodacre, R. (2011) Is serum or plasma more appropriate for inter-subject comparisons in metabolomic studies? An assessment in patients with small-cell lung cancer. Analytical Chemistry 83,6689-6697. Supplementary Information.
Lloyd, A.J., Allwood, J.W.,Winder, C.L., Dunn, W.B., Heald, J., Cristescu, S.M., Sivakumaranan, A.,Harren, F.J.M., Mulema, J., Denby, K., Goodacre, R., Smith, A.R.S. & Mur,L.A.J. (2011) Metabolomic approaches reveal that cell wall modifications play a major role in ethylene-mediated resistance against Botrytis cinerea. Plant Journal 67, 852-868.
Brewster, V.L., Ashton, L.& Goodacre, R. (2011) Monitoringthe glycosylation status of proteins using Raman spectroscopy. Analytical Chemistry 83, 6074-6081.
Sellick, C.A., Hansen, R.,Stephens, G.M., Goodacre, R. & Dickson, A.J. (2011) Metabolite extraction from suspension-cultured mammalian cells for global metabolite profiling. Nature Protocols 6, 1241-1249.
Nicolaou, N., Xu, Y. &Goodacre, R. (2011) Fourier transforminfrared and Raman spectroscopies for the rapid detection, enumeration and growth interaction of the bacteria Staphylococcus aureus and Lactococcus lactis subsp cremoris in milk. Analytical Chemistry 83,5681-5687.
Wood, N., Ferguson, J.L.,Rebros, M. Gunaratne, H.Q.N., Seddon, K.R., Goodacre, R. & Stephens, G.M.(2011) Screening ionic liquids for use in biotransformations with whole microbial cells. Green Chemistry 13,1843-1851.
Dunn, W.B., Broadhurst, D.,Begley, P., Zelena, E., Francis-McIntyre, S., Anderson, N., Brown, M., Knowles, J.D., Halsall, A., Haselden, J.N., Nicholls, A.W., Wilson, I.D., The Husermetconsortium, Kell, D.B. & Goodacre, R. (2011) Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nature Protocols 6, 1060-1083.
Winder, C.L., Dunn, W.B. &Goodacre, R. (2011) TARDIS-based microbial metabolomics: time and relative differences in systems. Trendsin Microbiology 19, 315-322.
Ashton, L. & Goodacre, R.(2011) Application of deep UV resonance Raman spectroscopy to bioprocessing. European PharmaceuticalReview 16, 46-49.
Hardwick, H.C., Royal, D.S.,Helliwell, M., Pope, S.A.J., Ashton, L., Goodacre, R. & Sharrad, C.A.(2011) Structural, spectroscopicand redox properties of uranyl complexes with a maleonitrile containing ligand. Dalton Transactions 40, 5939-5952.
Roobol, A., Roobol, J.,Carden, M.J., Bastide, A., Willis, A.E., Dunn, W.B., Goodacre, R. & Smales,C.M. (2011) ATR (Ataxia telangiectasiamutated and Rad3-related kinase) is activated by mild hypothermia in mammaliancells and subsequently activates p53. Biochemical Journal 435,499-508. Supplementary Information.
Brown, M., Wedge, D.,Goodacre, R., Kell, D.B., Baker, P.N., Kenny, L.C., Mamas, M.A., Neyses, L.& Dunn, W.B. (2011) Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets. Bioinformatics 27,1108-112.
Moing, A. Aharoni, A., Biais,B., Rogachev, I., Meir, S., Brodsky, L., Allwood, J.W., Erban, A., Dunn, W.B.,Kay, L., de Koning, S., de Vos, C.H.R., Jonker, H., Mumm, R., Deborde, C.,Maucourt, M., Bernillon, S., Gibson, Y., Hansen, T.H., Husted, S., Goodacre,R., Kopka, J., Schjoerring, J.K., Rolin, D. & Hall, R. (2011) Spatial and temporal metabolic profiling using multiple analytical platforms highlights the cross-talk between primary and secondary metabolites and mineral elements in melon fruit. New Phytologist 190, 683-696.
Nicolaou, N., Xu, Y. &Goodacre, R. (2011) MALDI-MS andmultivariate analysis for the detection and quantification of different milkspecies. Analytical and Bioanalytical Chemistry 399,4591-3502.
Xu, Y., Cheung, W., Winder,C.L., Dunn, W.B. & Goodacre, R. (2011) Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium. Analyst 136, 508-514. Supplementary Information.
Correa, E. & Goodacre R.(2011) A genetic algorithm-Bayesian network approach for the analysis of metabolomics and spectroscopic data:application to the rapid detection of Bacillus spores and identification of Bacillus species. BMC Bioinformatics 12: 33.
Mamas, M., Dunn, W.B., Neyses,L. & Goodacre, R. (2011) The roleof metabolites and metabolomics in clinically-applicable biomarkers of disease. Archives of Toxicology 85, 5-17.
Winder, C.L., Cornmell, R.,Schuler, S., Jarvis, R.M. Stephens, G.M. & Goodacre, R. (2011) Metabolic fingerprinting as a tool to monitor whole cell biotransformations. Analytical and Bioanalytical Chemistry399, 387-401.
Dunn, W.B., Broadhurst, D.,Atherton, H.J., Goodacre, R. and Griffin,J.L., (2011) Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy. Chemical Society Reviews 40, 387-426.
Wharfe, E.S., Jarvis, R.M.,Winder, C.L., Whiteley, A.S. & Goodacre, R. (2010) FT-IR spectroscopy as a metabolite fingerprinting tool for monitoring the phenotypic changes in complex bacterial communities capable of degrading phenol. Environmental Microbiology 12, 3253-3263.
Nicolaou, N., Xu, Y. &Goodacre, R. (2010) Fourier transform infrared spectroscopy and multivariate analysis for the detection and quantification of different milk species. Journal of Dairy Science 93,5651-5660.
Hansen, R., Dickson, A.J.Goodacre, R., Stephens, G.M. & Sellick, C.A. (2010) Rapid characterisation of N-linked glycans from secreted and gel-purified monoclonal antibodies using MALDI-ToF mass spectroscopy. Biotechnology & Bioengineering 107,902-908.
Kim, D.-H., Jarvis, R.M.,Allwood, J.W., Batman, G., Moore, R.E., Marsden-Edwards,E., Hampson, L., Hampson, I.N. & Goodacre, R. (2010) Raman chemical mapping reveals site of action of HIV protease inhibitors in HPV16 E6 expressing cervical carcinoma cells. Analytical and Bioanalytical Chemistry 398, 3051-3061. Supplementary Information.
Hollywood, K.A. Maatje, M.,Shadi, I.T., Henderson, A., McGrouther, D.A., Goodacre, R. & Bayat A.(2010) Phenotypic profiling ofextralesional keloid scar tissue cross sections using FT-IR microspectroscopyreveals unique spectral signature for keloid scars. Archives of Dermatological Research 302, 705-715.
Wang, H., Hollywood, K.,Jarvis, R.M., Lloyd, J.R. & Goodacre, R. (2010) Phenotypic characterization of Shewanella oneidensis MR-1 under aerobic andanaerobic growth conditions using Fourier transform infrared spectroscopy and high-performance liquid chromatography analyses. Applied and Environmental Microbiology 76, 6266-6276.
Sellick, C.A., Knight, D.,Croxford, A.S., Maqsood, A.R., Stephens, G.M., Goodacre, R. & Dickson, A.J. (2010) Evaluation of extraction processes for intracellular metabolite profiling of mammalian cells – matching extraction approaches to cell type and metabolite targets. Metabolomics 6, 427-438.
Thomas, A.N., Riazanskaia, S.,Cheung, W., Xu, Y., Goodacre, R., Thomas, C.L.P., Baguneid, M.S. & Bayat,A. (2010) Novel non invasive identification of biomarkers by analytical profiling of chronic wounds using volatile organic compounds. Wound Repair and Regeneration 18, 391-400. Supplementary Information.
Xu, Y., Cheung, W., Winder,C.L. & Goodacre, R. (2010) VOC-basedmetabolic profiling for food spoilage detection with the application todetecting Salmonella typhimurium contaminated pork. Analytical and Bioanalytical Chemistry 397, 2439-2449. Supplementary Information.
Jarvis, R.M., Rowe, W., Yaffe,N.R., O’Connor, R., Knowles, J.D., Blanch, E.W. & Goodacre, R. (2010) Multiobjective evolutionary optimisation forsurface enhanced Raman scattering. Analytical and Bioanalytical Chemistry 397, 1893-1901.
Kim, D.-H., Jarvis, R.M., Xu,Y., Oliver, A.W., Allwood, J.W., Hampson, L., Hampson, I.N. & Goodacre, R. (2010) Combining metabolicfingerprinting and footprinting to understand the phenotypic response of HPV16E6 expressing cervical carcinoma cells exposed to the HIV anti-viral druglopinavir. Analyst 135, 1235-1244
Sellick, C.A., Hansen, R.,Jarvis, R.M., Maqsood, A.R., Stephens, G.M., Dickson, A.J. & Goodacre, R.(2010) Rapid monitoring ofrecombinant antibody production by mammalian cell cultures using Fouriertransform infrared spectroscopy and chemometrics. Biotechnology &Bioengineering 106, 432-442.
Kassama, Y., Xu, Y., Dunn,W.B., Geukens, N., Anné, J. & Goodacre, R. (2010) Assessment of adaptive focused acoustics versus manual vortex/freeze-thaw for intracellular metabolite extraction from Streptomyces lividans producing recombinant proteins using GC-MS and multi-block principal component analysis. Analyst 135, 934-942.
Hollywood, K.A., Shadi, I.T.& Goodacre, R. (2010) Monitoringthe succinate dehydrogenase activity isolated from mitochondria by surfaceenhanced Raman scattering. The Journal of Physical Chemistry C 114,7308-7313.
Cheung, W., Shadi, I.T., Xu,Y. & Goodacre, R. (2010) Quantitativeanalysis of the banned food dye Sudan-1 using surface enhanced Raman scatteringwith multivariate chemometrics. The Journal of Physical Chemistry C114, 7285-7290.
Allwood, J.W., Clarke, A.,Goodacre, R. & Mur, L.A.J. (2010) Dual metabolomics: A novel approach to understanding plant-pathogen interactions. Phytochemistry 71, 590-597.
Wharfe, E.S., Winder, C.L.,Jarvis, R.M., & Goodacre, R. (2010) Monitoringthe effect of chiral pharmaceuticals on aquatic microorganisms by metabolicfingerprinting. Applied and Environmental Microbiology 76,2075-2085.
Biais, B., Beauvoit, B.,Allwood, J.W., Deborde, C., Maucourt, M., Goodacre, R., Rolin, D. & Moing,A. (2010) Metabolic acclimation tohypoxia revealed by metabolite gradients in melon fruit. Journal ofPlant Physiology 167, 242-245.
Wang, H., Law, N., Pearson,G., van Dongen, B.E., Jarvis, R.M., Goodacre, R. & Lloyd, J.R. (2010) The impact of silver(I) on metabolism of Shewanella oneidensis. Journal of Bacteriology 192, 1143-1150.
Huang, W.E., Li, M., Jarvis,R., Goodacre, R. & Banwart,S.A. (2010) Shining light on the microbial world:the application of Raman microspectroscopy. Advances in AppliedMicrobiology 70, 153-186.
Basanta, M., Jarvis, R.M., Xu,Y., Blackburn, G., Tal-Singer, R., Woodcock,A., Singh, D., Goodacre, R., Thomas, C.L.P. & Fowler, S.J. (2010) Non-invasive metabolomic analysis of breathusing differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers. Analyst 135, 315-320.
Allwood, J.W. & Goodacre,R. (2010) An introduction to liquid chromatography-mass spectrometry instrumentation applied in plant metabolomic analyses. Phytochemical Analysis 21, 33-47.
Goodacre, R. (2010) An overflow of… what else but metabolism! Metabolomics 6, 1-2.
Allwood, J.W., Erban, A., deKoning, S., Dunn, W.B., Luedemann, A., Lommen, A., Kay, L., Löscher, R., Kopka,J. & Goodacre, R. (2009) Inter-laboratory reproducibility of gas chromatography-electron impact- time of flight massspectrometry (GC-EI-TOFMS) based plant metabolomics. Metabolomics 5,479-496.
Sellick, C., Maqsood, A.,Croxford, A.S., Dickson, A., Goodacre, R. & Stephens, G. (2009) Optimizing CHO cell culture conditions. Genetic Engineering & Biotechnology News 29,56-57.
Vaidyanathan, S. Fletcher,J.S., Jarvis, R.M., Henderson,A., Lockyer, N.P, Goodacre, R. & Vickerman, J.C. (2009) Explanatory multivariate analysis of ToF-SIMS spectra for the discrimination of bacterial isolates. Analyst134, 2352-2360.
Begley, P., Francis-McIntyre,S., Dunn, W.B., Broadhurst, D.I., Halsall, A., Tseng, A., Knowles, J., HUSERMETconsortium, Goodacre, R. & Kell, D.B. (2009) Development and performance of a GC-TOF-MS analysis for large-scale untargeted metabolomic studies of human serum. AnalyticalChemistry 81, 7038-7046.
Ong, K.R., Sims, A.H., Harvie, M., Chapman, M., Dunn, W.B., Broadhurst, D., Goodacre, R.,Wilson, M., Thomas, N., Clarke, R.B. & Howell, A. (2009) Biomarkers of dietaryenergy restriction in women at increased risk of breast cancer. Cancer Prevention Research 2, 720-731.
Shadi, I.T., Cheung. W. &Goodacre, R. (2009) Quantitative analysis ofmethyl green using surface enhanced resonance Raman scattering. Analyticaland Bioanalytical Chemistry 394, 1833-1838.
Brown, M., Dunn, W.B.,Dobson, P., Patel, Y., Winder, C.L., Francis-McIntyre, S., Begley, P., Carroll,K., Broadhurst, B., Tseng, A., Swainston, N., Spasic, I.,Goodacre, R. & Kell, D.B. (2009) Massspectrometry tools and metabolite-specific databases for molecularidentification in metabolomics. Analyst 134, 1322-1332.
Biais, B., Allwood, J.W.,Deborde, C., Xu, Y., Maucourt, M., Beauvoit, B., Dunn, W.B., Jacob, D.,Goodacre, R., Rolin, D. & Moing, A. (2009) ¹H NMR, GC-EI-TOFMS, and data setcorrelation for fruit metabolomics: application to spatial metabolite analysisin melon. Analytical Chemistry 81, 2884-2894.
Jansen, J.J., Allwood, J.W.,Marsden-Edwards, E., van der Putten, W.H., Goodacre, R. & van Dam, N.M.(2009) Metabolomic analysis of theinteraction between plants and herbivores. Metabolomics 5,150-161.
Cheung, W., Xu, Y., Thomas,C.L. P. & Goodacre, R. (2009) Discriminationof bacteria using pyrolysis-gas chromatography-differential mobilityspectrometry (Py-GC-DMS) and chemometrics. Analyst 134,557-563.
Brewster, V.L., Jarvis, R.M.& Goodacre, R. (2009) Raman spectroscopic techniques for biotechnology and bioprocessing. European Pharmaceutical Review 14, 48-52.
Patel, S.A., Barnes, A., Loftus,N., Martin, R., Sloan, P., Thakker, N. & Goodacre, R. (2009) Imaging mass spectrometry using chemica linkjet printing reveals differential protein expression in human oral squamous cell carcinoma. Analyst 134, 301-307.
Sellick, C., Hansen, R.,Maqsood, A., Dunn, W., Stephens, G., Goodacre, R. & Dickson, A. (2009) Effective quenching processes for physiologically valid metabolite profiling of suspension cultured mammalian cells. Analytical Chemistry 81, 174-183.
Patel,S.A., Currie,F., Thakker, N. & Goodacre, R. (2008) Spatialmetabolic fingerprinting using FT-IR spectroscopy: investigating abioticstresses on Micrasterias hardyi. Analyst 133,1707-1713.
Faulds, K., Jarvis, R.M.,Smith, W.E., Graham, D. & Goodacre, R., (2008) Multiplexed detection of labelled oligonucleotides using surface enhanced resonance Raman scattering (SERRS). Analyst 133,1505-1512. Supplementary Information.
Jarvis, R.M., Johnson, H.E.,Olembe, E., Panneerselvam, A., Malik, M.A., Azad, M., O’Brien, P. &Goodacre, R. (2008) Towardsquantitatively reproducible substrates for SERS. Analyst 133,1449-1452. Supplementary Information.
Nicolaou, N. & Goodacre,R. (2008) Rapid and quantitativedetection of the microbial spoilage in milk using Fourier transform infraredspectroscopy and chemometrics. Analyst 133, 1424-1431.
Jarvis, R.M., Law, N., Shadi,I.T., O’Brien, P., Lloyd, J. & Goodacre, R. (2008) Surface-enhanced Raman scattering from intracellular and extracellular bacterial locations. Analytical Chemistry 80, 6741-6746.
MacKenzie, D.A., Defernez, M.,Dunn, W.B., Brown, M., Fuller, L.J., Seco de Herrera, S.R.M., Günther, A.,James, S.A., Eagles, J., Philo, M., Goodacre, R. & Roberts, I.N. (2008) Relatedness of medically important strains of Saccharomyces cerevisiae as revealed by phylogenetics and metabolomics. Yeast 25, 501-512.
Cornmell, R.J., Winder, C.L.,Tiddy, G.J.T., Goodacre, R. & Stephens, G. (2008) Accumulation of ionic liquids in Escherichia coli cells. Green Chemistry 10, 836-841.
Cossins, A., Hayward,S., Gossage, S. & Goodacre, R. (2008) Dissecting the mechanisms of environmental stress adaptation: A systems biology approach. Comparative Biochemistry and Physiology A-Molecular & Integrative Physiology 150,S43-S43.
Cornmell, R.J., Winder, C.L.,Schuler, S., Goodacre, R. & Stephens, G. (2008) Using a biphasic ionic liquid / water reactionsystem to improve oxygenase-catalysed biotransformation with whole cells. Green Chemistry 10, 685-691.
Jarvis, R.M. & Goodacre, R. (2008) Characterisation andidentification of bacteria using SERS. Chemical Society Reviews 37, 931-936.
Graham, D. & Goodacre, R. (2008) Chemical and bioanalytical applications of surface enhanced Raman scattering spectroscopy. Chemical Society Reviews 37, 883-884.
Winder, C.L., Dunn, W.B.,Schuler, S., Broadhurst, D., Jarvis, R.M., Stephens, G.M. & Goodacre, R.(2008). Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites. Analytical Chemistry 80,2939-2948. Supplementary Information.
Vaidyanathan, S., Fletcher, J.S., Goodacre, R., Lockyer, N.P., Micklefield, J. & Vickerman, J.C. (2008)Subsurface biomolecular imaging ofStreptomyces coelicolor using secondary ion mass spectrometry. Analytical Chemistry 80, 1942-1951.
Allwood, J.W., Ellis, D.I.& Goodacre, R. (2008) Metabolomic technologies and their application to the study of plants and plant-host interactions. Physologia Plantarum 132, 117-135.
Brown, D.M., Goubet, F., Wong,V.W., Goodacre, R., Stephens, E., Dupree, P. & Turner, S.R. (2007) Comparison of five xylan synthesis mutants reveals new insight into the mechanisms of xylan synthesis. Plant Journal 52, 1154-1168.
Goodacre, R., Roberts, L.,Ellis, D.I., Thorogood, D., Reader, S.M., Ougham, H. & King, I.(2007) From phenotype togenotype: whole tissue profiling for plant breeding. Metabolomics3, 489-501.
Ellis, D.I., Dunn, W.B., Griffin,J.L., Allwood, J.W. and Goodacre, R. (2007) Metabolic fingerprinting as a diagnostic tool. Pharmacogenomics 8, 1243-1266.
Jarvis, R.M., Blanch, E.W.,Golovanov, A.P., Screen, J. & Goodacre, R. (2007) Quantification of casein phosphorylation with conformational interpretation using Raman spectroscopy. Analyst132, 1053-1060.
Goodacre, R., Broadhurst, D.,Smilde, A., Kristal, B.S., Baker, J.D., Beger, R., Bessant, C., Connor, S.,Capuani, G., Craig, A., Ebbels, T., Kell, D.B., Manetti, C., Newton, J.,Paternostro, G., Somorjai, R., Sjöström, M., Trygg, J. & Wulfert, F. (2007)Proposed minimum reporting standards for data analysis in metabolomics. Metabolomics 3,231-241.
Sumner, L.W., Amberg, A.,Barrett, D., Beger, R., Beale, M.H., Daykin, C., Fan, T.W.-M., Fiehn, O.,Goodacre, R., Griffin, J.L., Hardy, N., Higashi, R., Kopka, J., Lindon, J.C.,Lane, A.N., Marriott, P., Nicholls, A.W., Reily, M.D. & Viant, M. (2007) Proposed minimum reporting standards for chemical analysis. Metabolomics 3, 211-221.
Fiehn, O., Robertson, D.,Griffin, J., van der Werf, M., Nikolau, B., Morrison, N., Sumner, L.W.,Goodacre, R., Hardy, N.W., Taylor, C., Fostel, J., Kristal, B. Kaddurah-Daouk,R., Mendes, P., van Ommen, B., Lindon, J.C. & Sansone, S.A. (2007) The metabolomics standards initiative (MSI). Metabolomics 3, 175-178.
Brison, D.R., Hollywood,K., Arnesen, R. & Goodacre, R. (2007) Predicting human embryo viability: the road to non-invasive analysis of the secretome using metabolic foot printing. Reproductive Biomedicine Online 15, 296-302.
Sansone, S.-A., Nikolau, B.,van Ommen, B., Kristal, B.S., Taylor, C., Robertson, D., Lindon, J., Griffin,J.L., Sumner, L.W., van der Werf, M., Hardy, N.W., Morrison, N., Mendes, P.,Kaddurah-Daouk, R., Goodacre, R., Fan, T. & Fiehn, O. (2007) The Metabolomics Standards Initiative (MSI). Nature Biotechnology 25, 846-849.
Pope, G.A., MacKenzie, D.A.,Defernez, M., Aroso, M.A.M.M., Fuller, L.J., Mellon, F.A., Dunn, W.B., Brown,M., Goodacre, R., Kell, D.B., Marvin, M.E., Louis, E.J. & Roberts, I.N.(2007) Metabolic footprinting as a tool for discriminating between brewing yeasts. Yeast 24, 667-679.
Vaidyanathan, S., Jones, D.,Ellis, J., Jenkins, T., Ching, C., Anderson,M. & Goodacre, R. (2007) Laser desorption/ionization mass spectrometry on porous silicon for metabolome analyses: influence of surface oxidation. Rapid Communications in MassSpectrometry 21, 2157-2166.
Vaidyanathan, S. &Goodacre, R. (2007) Quantitative detection of metabolites using matrix-assisted laser desorption ionization mass spectrometry and 9-aminoacridine as matrix. Rapid Communications in MassSpectrometry 21, 2072-2078.
Goodacre, R. (2007) Metabolomics of a superorganism. Journal of Nutrition 137, 259S-266S.
Harrison, B., Ellis, J.,Broadhurst, D., Reid, K., Goodacre, R. & Priest, F.G. (2006) Differentiation of peats used in the preparation of malt for Scotch whisky production using Fourier transform infrared spectroscopy. Journal of the Institute of Brewing 112,333-339.
Jarvis, R., Clarke, S. &Goodacre, R. (2006) Rapid analysisof microbiological systems using SERS. Topics in Applied Physics 103,397-408.
Bayat, A., Winder, C.,Stanley, J., Day, P. & Goodacre, R. (2006) Proteome analysis of dupuytren’s disease differentiating between disease tissue phenotypes (nodule, cord and transverse palmar fascia) and control palmar fascia. The Journal of Hand Surgery:Journal of the British Society for Surgery of the Hand 31 Suppl 1, 5.
Jarvis, R.M., Broadhurst, D.,Johnson, H.E., O’Boyle, N.M. & Goodacre, R. (2006) PYCHEM: a multivariate analysis package for Python. Bioinformatics 22, 2565-2566.
Huang, W.E., Hopper, D.,Goodacre, R., Beckmann, M., Singer, A. & Draper, J. (2006) Rapid characterization of microbial biodegradation pathways by FT-IR spectroscopy. Journal of Microbiological Methods 67, 273-280.
Winder, C.L., Gordon, S.V.,Dale, J., Hewinson, R.G. & Goodacre, R. (2006) Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links. Microbiology 152, 2757-2765.
Hollywood, K., Brison, D.R.& Goodacre, R. (2006) Metabolomics:current technologies and future trends. Proteomics 6,4716-4723.
Fletcher, J.S., Henderson, A.,Jarvis, R.M., Lockyer, N.P., Vickerman, J.C. & Goodacre, R. (2006) Rapid discrimination of the causal agents of urinary tract infection using ToF-SIMS with chemometric cluster analysis. Applied Surface Science 252, 6869-6874.
Thompson, C.E., Ellis, J.Fletcher, J.S., Goodacre, R., Henderson, A., Lockyer, N.P. & Vickerman,J.C. (2006) ToF-SIMS studies of Bacillus using multivariate analysis with possible identification and taxonomic applications. Applied Surface Science 252, 6719-6722.
Ellis, D.I. & Goodacre, R.(2006) Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy. Analyst131, 875-885.
Gidman, E.A., Stephens, C.J.,Goodacre, R., Broadhurst, D., Emmett, B. & Gwynn-Jones, D. (2006) Using metabolic fingerprinting of plants for evaluating nitrogen deposition impacts on the landscape level. Global Change Biology 12, 1460-1465.
Allwood, J.W., Ellis, D.I.,Heald, J.K., Goodacre, R. & Mur. L,A.J. (2006) Metabolomic approaches reveal that phosphatidic and phosphatidyl glycerol phospholipids are major discriminatory metabolites in responses by Brachypodium distachyon to challenge by Magnaporthegrisea. Plant Journal 46, 351-368.
Vaidyanathan, S., Gaskell, S.& Goodacre R. (2006) Matrix suppressed laser desorption ionization mass spectrometry and its suitability for metabolome analyses. Rapid Communications in Mass Spectrometry 20,1192-1198.
Maddox, J.F., Luyendyk, J.P.,Cosma, G.N., Breau, A.P., Bible, Jr., R.H., Harrigan, G.G., Goodacre, R.,Ganey, P.E., Cantor, G.H., Cockerell, G.L. & Roth, R.A. (2006) Metabonomic evaluation of idiosyncrasy-like liver injury in rats co-treated with ranitidine and lipopolysaccharide. Toxicologyand Applied Pharmacology 212, 35-44.
Jarvis, R.M., Brooker, A.& Goodacre, R. (2006) Surface-enhanced Raman scattering for the rapid discrimination of bacteria. FaradayDiscussion 132, 281-292. Discussion on this and other papers in the same session
Vaidyanathan, S., O’Hagan, S.& Goodacre R. (2006) Directinfusion electrospray ionization mass spectra of crude cell extracts formicrobial characterizations: influence of solvent conditions on the detectionof proteins. Rapid Communications in Mass Spectrometry 20,21-30.
Zhao, H., Parry, R.L., Ellis,D.I., Griffith, G.W. & Goodacre, R. (2006) The rapid differentiation of Streptomyces isolates using Fourier transform infrared spectroscopy. Vibrational Spectroscopy 40, 213-218.
Kassama, Y., Shemko, M.,Shetty, N., Fang, Z., MacIntire, G., Gant, V., Zumula, A. & Goodacre, R.(2006) An improved FAFLP method for typing M. tuberculosis. Journal of Clinical Microbiology 44, 288-289.
Huang, W.E., Goodacre, R.,Elliott, G.N., Beckmann, M., Worgan, H., Bailey, M.J., Williams, P.A.,Scullion, J. & Draper, J. (2005) Chemical fingerprinting for monitoring metabolic changes in artificial soil slurries caused by genetic transformation of Acinetobacter. Metabolomics 1, 305-315.
Gidman, E.A., Goodacre, R.,Emmett, B., Wilson, D.B., Carroll, J.A., Caporn, S.J.M., Cresswell, N. &Gwynn-Jones, D. (2005) Metabolic fingerprinting for bio-indication of nitrogen responses in Calluna vulgari sheath communities. Metabolomics 1, 279-285.
Vaidyanathan, S., Jones, D.,Broadhurst, D.I., Ellis, J., Jenkins, T., Dunn, W.B., Hayes, A., Burton, N.,Oliver, S.G., Kell, D.B. & Goodacre, R. (2005) A laser desorption ionisation mass spectrometry approach for high throughput metabolomics. Metabolomics 1, 243-250.
Goodacre, R. & Jarvis,R.M. (2005) Raman spectroscopy: applications in bioprocesses and biotechnology. European Pharmaceutical Review 11, 72-77.
Ellis,D.I., Broadhurst, D., Clarke, S.J. & Goodacre, R. (2005) Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning. Analyst 130, 1648-1654.
Brown, D.M., Zeef, L., Ellis,J., Goodacre, R. & Turner, S.R. (2005) Identification of novel genes involved insecondary cell wall formation using expression profiling and reverse genetics. Plant Cell 17, 2281-2295.
Clarke, S.J., Littleford,R.E., Smith, W.E. & Goodacre, R. (2005) Rapid monitoring of antibiotics using Raman and surface enhanced Raman spectroscopy. Analyst 130,1019-1026.
López-Díez, E.C., Winder,C.L., Ashton, L., Currie, F. & Goodacre, R. (2005) Monitoring the mode of action of antibiotics using Raman spectroscopy: investigating sub-inhibitory effects of amikacin on Pseudomonas aeruginosa. Analytical Chemistry 77,2901-2906.
Jarvis, R.M. & Goodacre,R. (2005) Genetic algorithm optimisation for pre-processing and variable selection of spectroscopic data.Bioinformatics 21, 860-868.
Brown, M., Dunn, W.B., Ellis,D.I., Goodacre, R., Handl, J., Knowles, J.D., O’Hagan, S., Spasić, I.& Kell, D.B. (2005) A metabolome pipeline: from concept to data to knowledge. Metabolomics 1,39-51.
Goodacre, R. (2005) Making sense of the metabolome using evolutionary computation: seeing the wood with the trees. Journal of ExperimentalBotany 56, 245-254.
Goodacre, R. (2005) Metabolomics – the way forward. Metabolomics 1, 1-2
Gidman, E., Goodacre, R.,Emmett, B., Sheppard, L.J., Leith, I.D. & Gwynn-Jones, D. (2004) Applying metabolic fingerprinting to ecology: The use of Fourier-transform infrared spectroscopy for the rapid screening of plant responses to N deposition. Water, Air and Soil Pollution 4,251-258.
Jenkins, H., Hardy, N.,Beckmann, M., Draper, J., Smith, A.R., Taylor, J., Fiehn, O., Goodacre, R.,Bino, R., Hall, R., Kopka, J., Lane, G.A., Lange, B.M., Liu, J.R., Mendes, P.,Nikolau, B.J., Oliver, S.G., Paton, N.W., Roessner-Tunali, U., Saito, K.,Smedsgaard, J. Sumner, L.W., Wang, T., Walsh, S., Wurtele, E.S., Kell, D.B.(2004) A proposed framework for the description of plant metabolomics experiments and their results. NatureBiotechnology 22, 1601-1606.
Zhao, H.J., Kassama, Y.,Young, M., Kell, D.B. & Goodacre R. (2004) Characterisation of Micromonospora isolates from a coastal sediment in Wales based on Fourier transform infrared spectroscopy, 16S rDNA sequence analysis, and the amplified fragment length polymorphism technique. Applied and Environmental Microbiology 70, 6619-6627.
Winder, C.L. & Goodacre,R. (2004) Comparison of diffuse-reflectance absorbance and attenuated total reflectance FT-IR for the discrimination of bacteria. Analyst 129, 1118-1122.
Jarvis, R.M., Brooker, A.& Goodacre, R. (2004) Surface-enhanced Raman scattering for bacterial characterisation using a scanning electronmicroscope with a Raman spectroscopy interface. Analytical Chemistry 76, 5198-5202.
Vaidyanathan, S., Kell, D.B.& Goodacre, R. (2004) Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: influence of instrumental settings and implications for proteomics. Analytical Chemistry 76, 5024-5032.
Ellis, D.I., Broadhurst, D.I.& Goodacre, R. (2004) Rapid and quantitative detection of the microbial spoilage of beef by Fourier transform infrared spectroscopy and machine learning. Analytica Chimica Acta 514,193-201.
Goodacre, R. Vaidyanathan,S., Dunn, W.B., Harrigan, G.G. & Kell, D.B. (2004) Metabolomics by numbers – acquiring and understanding global metabolite data. Trends in Biotechnology 22,245-252.
Lai, S., Goodacre R. &Manchester, L.N. (2004) Whole-organism fingerprinting of the genus Carnobacterium using Fourier transform infrared (FT-IR) spectroscopy. Systematics and Applied Microbiology 27, 186-191.
Jarvis, R.M. & Goodacre,R. (2004) Ultra-violet resonance Raman spectroscopy for the rapid discrimination of urinary tract infection bacteria. FEMS Microbiology Letters 232, 127-132.
López-Díez, E.C. & Goodacre, R. (2004) Characterisation of micro-organisms using UV resonance Raman spectroscopy and chemometrics. Analytical Chemistry 76, 585-591.
Winder, C.L., Carr, E.,Goodacre, R. & Seviour, R. (2004) The rapid identification of Acinetobacter species using Fourier transform infrared spectroscopy. Journal of Applied Microbiology 96,328-339.
Jarvis, R.M. & Goodacre,R. (2004) Rapid discrimination of bacteria using surface enhanced Raman spectroscopy. Analytical Chemistry 76, 40-47.
Harrigan, G.G., LaPlante,R.H., Cosma, G.N., Cockerell, G., Goodacre, R., Maddox, J.F., Ludyenck, J.P.,Ganey, P.E. & Roth, R.A. (2004) Application of high-throughput Fourier-transform infrared spectroscopy in toxicology studies: contribution to a study on the development of an animal model for idiosyncratic toxicity. Toxicology Letters 146, 197-205.
Vaidyanathan, S., Broadhurst,D.I., Kell D.B. & Goodacre, R. (2003) Explanatory optimisation of protein mass spectrometry via genetic search. Analytical Chemistry 75,6679-6686.
Scullion, J., Goodacre, R.,Elliott, G., Huang, W., Worgan, H., Gwynn-Jones, D., Griffith, G.W., Darby, R.,Bailey, M.J., Clegg, C. & Draper, J. (2003) Food quality and microbial succession in ageing earthworm casts: standard microbial indices and metabolic fingerprinting. Pedobiologia 47, 888-894.
Gwynn-Jones, D., Huang, W.,Easton, G., Goodacre, R. & Scullion, J. (2003) UV-B radiation induced changes in litter quality affects earthworm growth and cast characteristics as determined by metabolic fingerprinting. Pedobiologia 47, 784-787.
Scullion, J., Elliott, G.N.,Huang, W.E., Goodacre, R., Worgan, H., Darby, R., Bailey, M.J., Gwynn-Jones,D., Griffith, G.W., Winson, M.K., Williams, P.A., Clegg, C. & Draper, J.,(2003) Use of earthworm casts to validate FT-IR spectroscopy as a ‘sentinel’ technology for high-throughput monitoring of global changes in microbial ecology. Pedobiologia 47,440-446.
López-Díez, E.C., Bianchi, G.& Goodacre, R. (2003) Rapid quantitative assessment of the adulteration of virgin olive oils with hazelnut oils using Raman spectroscopy and chemometrics. Journal of Agricultural and Food Chemistry 51, 6145-6150.
Kaderbhai, N.N., Broadhurst,D.I., Ellis, D.I., Goodacre, R. & Kell, D.B. (2003) Functional genomics via metabolic footprinting:monitoring metabolite secretion by Escherichia coli tryptophan metabolism mutants using FT-IR and direct injection electrospray mass spectrometry. Comparative and Functional Genomics 4, 376-391.
Goodacre, R. (2003) Explanatory analysis of spectroscopic data using machine learning of simple, interpretable rules. Vibrational Spectroscopy 32, 33-45.
Gidman, E., Goodacre, R.,Emmett, B., Smith, A.R. & Gwynn-Jones, D. (2003) Investigating plant-plant interference by metabolic fingerprinting. Phytochemistry 63, 705-710.
Johnson, H.E., Broadhurst,D., Goodacre, R. & Smith, A.R. (2003) Metabolic fingerprinting in salt-stressed tomatoes. Phytochemistry 62, 919-928.
Goodacre, R., York, E.V.,Heald, J.K. & Scott, I.M. (2003) Chemometric discrimination of unfractionated plant extracts profiled by flow-injection electrospray mass spectrometry. Phytochemistry 62, 859-863.
Goodacre, R., Vaidyanathan,S., Bianchi, G. & Kell, D.B. (2002) Metabolic profiling using direct infusion electrospray ionisation mass spectrometry for the characterisation of olive oils. The Analyst 11,1457-1462.
Kassama, Y., Rooney, P.J.& Goodacre, R. (2002) A fluorescent amplified fragment length polymorphism probabilistic database for the identification of bacterial isolates from urinary tract infections. Journal of Clinical Microbiology 40, 2795-2800.
Vaidyanathan, S., Winder,C.L., Wade, S.C., Kell, D.B. & Goodacre, R. (2002) Sample preparation in matrix-assisted laser desorption/ionization mass spectrometry of whole bacterial cells and the detection of high mass (>20 kDa) proteins. Rapid Communications in Mass Spectrometry 16, 1276-1286.
Ellis, D.I., Broadhurst, D.,Kell, D.B., Rowland, J.J. & Goodacre, R. (2002) Rapid and quantitative detection of the microbial spoilage of meat using FT-IR spectroscopy and machine learning. Applied and Environmental Microbiology 68, 2822-2828.
McGovern, A.C., Broadhurst,D., Taylor, J., Kaderbhai, N., Winson, M.K., Small, D.A., Rowland, J.J., Kell,D.B. & Goodacre, R. (2002) Monitoring of complex industrial bioprocesses for metabolite concentrations using modern spectroscopies and machine learning: application to gibberellic acid production. Biotechnology and Bioengineering 78, 527-538.
Goodacre, R., Radovic, B.S.& Anklam, A. (2002) Progress toward the rapid non-destructive assessment of the floral origin of European honey using dispersive Raman spectroscopy. Applied Spectroscopy 56,521-527.
Vaidyanathan, S., Kell, D.B.& Goodacre, R. (2002) Flow-injection electrospray ionization mass spectrometry of crude cell extracts for high-throughput bacterial identification. Journal of the American Society of Mass Spectrometry 13, 118-128.
Ellis, D.I. & Goodacre,R. (2001) Rapid and quantitative detection of the microbial spoilage of muscle foods: current status and future trends. Trends in Food Science and Technology 12, 414-424.
Schuster, K.C., Goodacre, R.,Gapes, J.R. & Young, M. (2001) Degeneration of solventogenic Clostridium strains monitored by Fourier transform infrared spectroscopy of bacterial cells. Journal of Industrial Microbiology and Biotechnology 27, 314-321.
Goodacre, R. & Anklam, E.(2001) Fourier-transform infrared spectroscopy and chemometrics as a tool for the rapid detection of other vegetable fats mixed in cocoa butter. Journal of the American Oil Chemists’ Society 78, 993-1000.
Vaidyanathan, S., Rowland,J.J., Kell, D.B. & Goodacre, R. (2001) Discrimination of aerobic endospore-forming bacteria via electrospray-ionisation mass spectrometry of whole cell suspensions. Analytical Chemistry 73, 4134-4144.
Radovic, B.S., Goodacre, R.& Anklam, E. (2001) Contribution of pyrolysis mass spectrometry (Py-MS) to authenticity testing of honey. Journal of Analytical and Applied Pyrolysis 60, 79-87.
Beavis, R.C., Colby, S.M.,Goodacre, R. Harrington, P.B., Reilly, J.P., Sokolow, S. & Wilkerson, C.W.(2000) Artificial intelligence and expert systems in mass spectrometry. In Encyclopedia of Analytical Chemistry. Ed. Meyers, R.A., pp. 11558-11597.
Johnson, H.E., Gilbert, R.J.,Winson, M.K., Goodacre, R., Smith, A.R., Rowland, J.J., Hall, M.A. & Kell,D.B. (2000). Explanatory analysis ofthe metabolome using genetic programming of simple, interpretable rules. Genetic Programming and Evolvable Machines 1, 243-258.
Thomas, N., Goodacre, R.Timmins, É.M., Gaudoin, M. & Fleming R. (2000) Fourier transform infrared spectroscopy of follicular fluids from large and small antral follicles. Human Reproduction 15, 1667-1671.
Goodacre, R., Shann, B.,Gilbert, R.J., Timmins, É.M., McGovern, A.C., Alsberg, B.K., Kell, D.B. &Logan, N.A. (2000) The detection of the dipicolinic acid biomarker in Bacillus spores using Curie point pyrolysis mass spectrometry and Fourier transform infrared spectroscopy. Analytical Chemistry 72, 119-127.
Shaw, A.D., Winson, M.K.,Woodward, A.M., McGovern, A.C., Davey, H.M., Kaderbhai, N., Broadhurst, D.,Gilbert, R.J., Taylor, J., Timmins, É.M., Alsberg, B.K., Rowland, J.J.,Goodacre, R. & Kell, D.B. (1999) Rapid analysis of high-dimensional bioprocesses using multivariate spectroscopies and advanced chemometrics. Advances in Biochemical Engineering and Biotechnology 66, 83-113.
Shaw, A.D., Kaderbhai, N.,Jones, A., Woodward, A.M., Goodacre, R., Rowland, J.J. & Kell, D.B. (1999) Non-invasive, on-line monitoring of the biotransformation by yeast of glucose to ethanol using dispersive Raman spectroscopy and chemometrics. Applied Spectroscopy 53,1419-1428.
Thomas, N., Goodacre, R.,Timmins, É.M., Mitchell, P., Jamieson, M., Yates, R. & Fleming, R. (1999) Fourier transform infra-red (FT IR) spectroscopy of follicular fluids fromantral follicles. Human Reproduction 14 (S1), P066, 173-174.
Goodacre, R. & Gilbert,R.J. (1999) The detection of caffeine in a variety of beverages using Curie-point pyrolysis mass spectrometry andgenetic programming. The Analyst 124, 1069-1074.
McGovern, A.C., Ernill, R.,Kara, B.V., Kell, D.B. & Goodacre, R. (1999). Rapid analysis of the expression of heterologous proteins in Escherichia coli using pyrolysis mass spectrometry and Fourier transform infrared spectroscopy with chemometrics: application to a2-interferon production. Journal of Biotechnology 72,157-167.
Goodacre, R. Heald, J.K.& Kell, D.B. (1999) Characterisation of intact micro-organisms using electrospray ionization mass spectrometry. FEMS Microbiology Letters 176, 17-24.
Goshawk, J.A., Binding, D.M.,Kell, D.B. & Goodacre, R. (1998) Rheological phenomena occuring during the shearing flow of mayonnaise. Journal of Rheology 42, 1537-1553.
Goodacre, R. (1998) Food, glorious food – a bacterial paradise. New Food 1, 44-48.
Alsberg, B.K., Kell, D.B. & Goodacre, R. (1998) Variable selection in discriminant partial least squares analysis. Analytical Chemistry 70, 4126-4133.
Timmins, É.M., Quain, D.E. &Goodacre, R. (1998) Differentiation of brewing yeast strains by pyrolysis mass spectrometry and Fourier transform infrared spectroscopy. Yeast 14, 885-893.
Alsberg, B.K., Wade, W.G.& Goodacre, R. (1998) Chemometric analysis of diffuse reflectance-absorbance Fourier transform infrared spectra using rule induction methods: application to the classification of Eubacterium species. Applied Spectroscopy 52, 823-832.
Goodacre, R., Timmins, É.M.,Burton, R., Kaderbhai, N., Woodward, A.M., Kell, D.B. & Rooney, P.J. (1998) Rapid identification of urinary tract infection bacteria using hyperspectral, whole organism fingerprinting and artificial neural networks. Microbiology 144, 1157-1170.
Taylor, J., Goodacre, R.,Wade, W.G., Rowland, J.J. & Kell, D.B. (1998) The deconvolution of pyrolysis mass spectra using genetic programming: application to the identification of some Eubacterium species. FEMS Microbiology Letters 160, 237-246.
Timmins, É.M., Howell, S.A.,Alsberg, B.K., Noble, W.C. & Goodacre, R. (1998) Rapid differentiation of closely related Candida species and strains by pyrolysis mass spectrometry and Fourier transform infrared spectroscopy. Journal of Clinical Microbiology 36,367-374.
Goodacre, R., Rooney, P.J.& Kell, D.B. (1998) Discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus using pyrolysis mass spectrometry and artificial neural networks. Journal of Antimicrobial Chemotherapy 41, 27-34.
Goodacre, R. Harvey, R.,Howell, S.A., Greenham, L.W. & Noble, W.C. (1997) An epidemiological study of some Staphylococcus intermedius strains isolated from dogs, their owners and veterinary surgeons. Journal of Analytical and Applied Pyrolysis 44,49-64.
Gilbert, R.J., Goodacre, R.,Woodward, A.M. & Kell, D.B. (1997) Genetic programming : a novel method for the quantitative analysis of pyrolysis massspectral data. Analytical Chemistry 69, 4381-4389.
Goodacre, R., Timmins, É.M.,Jones, A., Kell, D.B., Maddock, J., Heginbothom, M.L. & Magee, J.T. (1997) On mass spectrometer instrument standardization and interlaboratory calibration transfer using neural networks. Analytica Chimica Acta 348, 511-532.
Alsberg, B.K., Goodacre, R.,Rowland, J.J. & Kell, D.B. (1997) Classification of pyrolysis mass spectra by fuzzy multivariate rule induction – comparison with regression, K-nearest neighbour, neural and decision-tree methods. Analytica Chimica Acta 348, 389-407.
Winson, M.K., Goodacre, R.,Woodward, A.M., Timmins, É.M., Jones, A., Alsberg, B.K., Rowland, J.J. & Kell, D.B. (1997) Diffuse reflectance absorbance spectroscopy taking in chemometrics (DRASTIC). A hyperspectral FT-IR-based approach to rapid screening for metabolite overproduction. Analytica Chimica Acta 348, 273-282.
Broadhurst, D., Goodacre, R.,Jones, A, Rowland, J.J. & Kell, D.B. (1997) Genetic algorithms as a method for variable selection in PLS regression, with application to pyrolysis mass spectra. Analytica Chimica Acta 348, 71-86.
Goodacre, R. (1997) Use of pyrolysis mass spectrometry with supervised learning for the assessment of the adulteration of milk of different species. Applied Spectroscopy 51, 1144-1153.
Timmins, É.M. & Goodacre,R. (1997) Rapid quantitative analysis of binary mixtures of Escherichia coli strains using pyrolysis massspectrometry with multivariate calibration and artificial neural networks. Journal of Applied Microbiology 83, 208-218.
Salter, G.J., Lazzari, M.,Giansante, L., Goodacre, R., Jones, A., Surricchio, G., Kell, D.B. & Bianchi, G. (1997) Determination of the geographical origin of Italian extra virgin olive oil using pyrolysis massspectrometry and artificial neural networks. Journal of Analytical and Applied Pyrolysis 40/41, 159-170.
Goodacre, R., Hammond, D.& Kell, D.B. (1997) Quantitative analysis of the adulteration of orange juice with sucrose using pyrolysis mass spectrometry and chemometrics. Journal of Analytical and Applied Pyrolysis 40/41, 135-158.
Goodacre, R., Rischert, D.J.,Evans, P.M. & Kell, D.B. (1996) Rapid authentication of animal cell-lines using pyrolysis mass spectrometry and auto-associative artificial neural networks. Cytotechnology 21, 231-241.
Goodacre, R., Neal, M.J. &Kell, D.B. (1996) Quantitative analysis of multivariate data using artificial neural networks: a tutorial review and applications to the deconvolution of pyrolysis mass spectra. Zentralblatt für Bakteriologie – InternationalJournal of Medical Microbiology, Virology, Parasitology and Infectious Diseases 284, 516-539.
Goodacre, R., Howell, S.A.,Noble, W.C. and Neal, M.J. (1996) Sub-species discrimination, using pyrolysismass spectrometry and self-organising neural networks, of Propionibacterium acnes isolated from normal human skin. Zentralblatt für Bakteriologie -International Journal of Medical Microbiology, Virology, Parasitology andInfectious Diseases 284, 501-515.
Goodacre, R., Pygall, J.& Kell, D.B. (1996) Plant seed classification using pyrolysis mass spectrometry with unsupervised learning; the application of auto-associative and Kohonen artificial neural networks. Chemometrics and Intelligent Laboratory Systems 34, 69-83.
Goodacre, R. Timmins, É.M.,Rooney, P.J., Rowland, J.J. & Kell, D.B. (1996) Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks. FEMS Microbiology Letters 140, 233-239.
Goodacre, R. & Kell, D.B.(1996) Correction of mass spectral drift using artificial neural networks. Analytical Chemistry 68,271-280.
Goodacre, R., Hiom, S.J.,Cheeseman, S.L. Murdoch, D., Weightman, A.J. & Wade, W.G. (1996) Identification and discrimination of oral asaccharolytic Eubacterium spp. by pyrolysis mass spectrometry and artificial neural networks. Current Microbiology 32, 77-84.
Goodacre, R. & Kell, D.B.(1996) Pyrolysis mass spectrometry and its applications in biotechnology. Current Opinion in Biotechnology 7, 20-28.
Goodacre, R., Trew, S.,Wrigley-Jones, C., Saunders, G., Neal, M.J., Porter, N. & Kell, D.B. (1995) Rapid and quantitative analysis of metabolites in fermentor broths using pyrolysis mass spectrometry with supervised learning: application to the screening of Penicillium chrysogenum fermentations for the overproduction of penicillins. Analytica Chimica Acta 313, 25-43.
Neal, M.J., Goodacre, R.,Hiom, S., Weightman, A.J. & Wade, W.G. (1995) Identification and discrimination of oral Eubacterium spp. using pyrolysis mass spectrometry. Journal of Dental Research 74,886.
Goodacre, R., Kell, D.B. & Bianchi, G. (1995) Food adulteration exposed by neural networks. Analysis Europa June, 35-37.
Wilkinson, S.R., Young, M.,Goodacre, R., Morris, J.G., Farrow, J.A.E. & Collins, M.D. (1995) Phenotypic and genotypic differences between certain strains of Clostridium acetobutylicum. FEMS Microbiology Letters 125, 199-204.
Manchester, L.N., Toole, A.& Goodacre, R. (1995) Characterisation of Carnobacterium species by pyrolysis mass spectrometry. Journal of Applied Bacteriology 78, 88-96.
Goodacre, R., Trew, S.,Wrigley-Jones, C., Neal, M.J., Maddock, J., Ottley, T.W. Porter, N. & Kell,D.B. (1994) Rapid screening for metabolite overproduction in fermentor broths using pyrolysis mass spectrometry with multivariate calibration and artificial neural networks. Biotechnology and Bioengineering 44, 1205-1216.
Kay, H.E., Coutinho, H.L.C.,Fattori, M., Manfio, G.P., Goodacre, R., Nut, M.P., Basaglia, M. & Beringer, J.E. (1994) The identification of Bradyrhizobium japonicum strains isolated from Italian soils. Microbiology 140, 2333-2339.
Goodacre, R., Karim, A.,Kaderbhai, M.A. & Kell, D.B. (1994) Rapidand quantitative analysis of recombinant protein expression using pyrolysismass spectrometry and artificial neural networks: application to mammalian cytochrome b₅ in Escherichia coli. Journal of Biotechnology 34, 185-193.
Goodacre, R. (1994) Characterisation and quantification of microbial systems using pyrolysis massspectrometry: introducing neural networks to analytical pyrolysis. Microbiology Europe 2(2), 16-22.
Goodacre, R., Neal, M.J.& Kell, D.B. (1994) Rapid and quantitative analysis of the pyrolysis mass spectra of complex binary and tertiary mixtures using multivariate calibration and artificial neural networks. Analytical Chemistry 66, 1070-1085.
Freeman, R., Goodacre, R.,Sisson, P.R., Magee, J.G., Ward, A.C. & Lightfoot, N.F. (1994) Rapid identification of species within the Mycobacterium tuberculosis complex by artificial neural network analysis of pyrolysis mass spectra. Journal of Medical Microbiology 40,170-173.
Goodacre, R., Neal, M.J., Kell,D.B., Greenham L.W., Noble, W.C. & Harvey, R.G. (1994) Rapid identification using pyrolysis mass spectrometry and artificial neural networks of Propionibacterium acnes isolated from dogs. Journal of Applied Bacteriology 76,124-134.
Goodacre, R., Kell, D.B. & Bianchi, G. (1993) Rapid assessment of food adulteration using pyrolysis mass spectrometry and neural networks: application to extra virgin olive oils. Central Office of Information Newsletter, 3 pp.
Kell, D.B., Davey, C.L., Goodacre, R. & Sauro, H.M. (1993) When going backwards means progress: on the solution of biochemical inverse problems using artificial neural networks. Modern Trends in Biothermokinetics, eds S. Schuster, M. Rigoulet, R, Ouhabi & J.-P. Mazat, Plenum Press, New York and London 109-114.
Goodacre, R., Kell, D.B. & Bianchi, G. (1993) Rapid assessment of olive oil adulteration using pyrolysis mass spectrometry and artificial neuralnetworks. Journal of the Science of Food and Agriculture 63,297-307.
Goodacre, R., Edmonds, A.N.& Kell, D.B. (1993) Quantitative analysis of the pyrolysis-mass spectra of complex mixtures using artificial neural networks: application to casamino acids in glycogen. Journal of Analytical and Applied Pyrolysis 26, 93-114.
Goodacre, R. & Kell,D.B. (1993) Rapid and quantitative analysis of bioprocesses using pyrolysis mass spectrometry and neural networks: application to indole production. Analytica Chimica Acta 279,17-26.
Goodacre, R., Kell, D.B.& Bianchi, G. (1993) Italian Version: Controllo della qualità dell’olio di oliva con lapirolisi-spettrometria di massa abbinata ad un sistema di “artificial neural networks”. [English Version: Olive oil quality control by using pyrolysis mass spectrometry and artificial neural networks]. Olivæ 47, 36-39.
Goodacre, R., Kell, D.B.& Bianchi, G. (1992) Neural networksand olive oil. Nature 359, 594.
Goodacre, R., Beringer, J.E.& Berkeley, R.C.W. (1991) The use of pyrolysis-mass spectrometry to detect the fimbrial adhesive antigen F41 from Escherichia coli HB101(pSLM204). Journal of Analytical and Applied Pyrolysis 22, 19-28.
Goodacre, R., Hartmann, A.,Beringer, J.E. & Berkeley, R.C.W. (1991) The use of pyrolysis mass spectrometry in the characterization of Rhizobiummeliloti. Letters in Applied Microbiology 13, 157-160.
Ford, T., Sacco, E., Black,J., Kelley, T., Goodacre, R., Berkeley, R.C.W. & Mitchell, R. (1991) Characterization of exopolymers of aquatic bacteria by pyrolysis mass spectrometry. Applied and Environmental Microbiology 57, 1595-1601.
Berkeley, R.C.W., Goodacre,R., Helyer, R.J. & Kelley, T. (1990) Pyrolysis-mass spectrometry in the rapid identification of micro-organisms. Laboratory Practice 39 (10),81-83.
Goodacre, R. & Berkeley,R.C.W. (1990) Detection of small genotypic changes in Escherichia coli by pyrolysis mass spectrometry. FEMS Microbiology Letters 71, 133-138.