Royston Goodacre

Summary

Affiliation: University of Manchester Institute of Science and Technology
Country: UK

Publications

  1. ncbi request reprint Metabolic profiling: pathways in discovery
    Royston Goodacre
    Department of Chemistry, UMIST, PO Box 88, Sackville Street, Manchester, UK M60 1QD
    Drug Discov Today 9:260-1. 2004
  2. ncbi request reprint Metabolomics by numbers: acquiring and understanding global metabolite data
    Royston Goodacre
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Trends Biotechnol 22:245-52. 2004
  3. ncbi request reprint Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links
    Catherine L Winder
    School of Chemistry, Faculty of Engineering and Physical Sciences, The University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD, UK
    Microbiology 152:2757-65. 2006
  4. doi request reprint Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium
    Yun Xu
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 136:508-14. 2011
  5. pmc Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry
    Najla AlMasoud
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Bioanal Chem 408:7865-7878. 2016
  6. doi request reprint A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells
    Dong Hyun Kim
    School of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Mol Biosyst 10:398-411. 2014
  7. doi request reprint Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells
    Katherine A Hollywood
    Manchester Institute of Biotechnology MIB, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Mol Biosyst 11:2198-209. 2015
  8. doi request reprint Multiple metabolomics of uropathogenic E. coli reveal different information content in terms of metabolic potential compared to virulence factors
    Haitham Alrabiah
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 139:4193-9. 2014
  9. ncbi request reprint Surface-enhanced Raman scattering for the rapid discrimination of bacteria
    Roger M Jarvis
    School of Chemistry, The University of Manchester, P O Box 88, Sackville St, Manchester, UK
    Faraday Discuss 132:281-92; discussion 309-19. 2006
  10. ncbi request reprint Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy
    David I Ellis
    School of Chemistry, University of Manchester, Faraday Building, PO Box 88, Sackville Street, Manchester, UK M60 1QD
    Analyst 131:875-85. 2006

Collaborators

Detail Information

Publications94

  1. ncbi request reprint Metabolic profiling: pathways in discovery
    Royston Goodacre
    Department of Chemistry, UMIST, PO Box 88, Sackville Street, Manchester, UK M60 1QD
    Drug Discov Today 9:260-1. 2004
  2. ncbi request reprint Metabolomics by numbers: acquiring and understanding global metabolite data
    Royston Goodacre
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Trends Biotechnol 22:245-52. 2004
  3. ncbi request reprint Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links
    Catherine L Winder
    School of Chemistry, Faculty of Engineering and Physical Sciences, The University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD, UK
    Microbiology 152:2757-65. 2006
    ..This variation in type 9 is reflected in the high degree of diversity observed by variable number tandem repeats (VNTR) analysis, underlining the exquisite resolving power of FT-IR...
  4. doi request reprint Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium
    Yun Xu
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 136:508-14. 2011
    ..typhimurium. The analysis identified 17 metabolites of significant interest (including various types of amino acid and fatty acid) in the discrimination of pork contaminated with the pathogenic microorganism...
  5. pmc Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry
    Najla AlMasoud
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Bioanal Chem 408:7865-7878. 2016
    ..Graphical abstract MALDI-MS has been successfully developed for the characterization of bacteria at the subspecies level using lipids and benchmarked against HPLC...
  6. doi request reprint A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells
    Dong Hyun Kim
    School of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Mol Biosyst 10:398-411. 2014
    ..Finally, intracellular drug levels were quantified, which suggested in the case of lopinavir that increased activity of membrane transporters may contribute to the drug sensitivity of HPV infected cells. ..
  7. doi request reprint Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells
    Katherine A Hollywood
    Manchester Institute of Biotechnology MIB, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Mol Biosyst 11:2198-209. 2015
    ....
  8. doi request reprint Multiple metabolomics of uropathogenic E. coli reveal different information content in terms of metabolic potential compared to virulence factors
    Haitham Alrabiah
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 139:4193-9. 2014
    ....
  9. ncbi request reprint Surface-enhanced Raman scattering for the rapid discrimination of bacteria
    Roger M Jarvis
    School of Chemistry, The University of Manchester, P O Box 88, Sackville St, Manchester, UK
    Faraday Discuss 132:281-92; discussion 309-19. 2006
    ..In addition, Bacillus species also undergo sporulation, and we demonstrate that SERS peaks that could be attributed to the dipicolinic acid biomarker, could be readily generated from Bacillus spores...
  10. ncbi request reprint Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy
    David I Ellis
    School of Chemistry, University of Manchester, Faraday Building, PO Box 88, Sackville Street, Manchester, UK M60 1QD
    Analyst 131:875-85. 2006
    ..This review focuses on a selective number of recent studies where metabolic fingerprinting has been forwarded as a potential tool for disease diagnosis using infrared and Raman spectroscopies...
  11. ncbi request reprint Dupuytren's disease metabolite analyses reveals alterations following initial short-term fibroblast culturing
    Samrina Rehman
    Doctoral Training Centre ISBML, The Manchester Centre for Integrative Systems Biology, Manchester Institute of Biotechnology, University of Manchester, Manchester, M1 7DN, UK
    Mol Biosyst 8:2274-88. 2012
    ..Experimental conditions have been identified in which these DD data are reproducible. The experimental reproducibility will be useful in DD diagnostics and for DD systems biology...
  12. pmc Electronic cigarette exposure triggers neutrophil inflammatory responses
    Andrew Higham
    Manchester Academic Health and Science Centre, University Hospital of South Manchester Foundation Trust, Centre for Respiratory and Allergy Medicine, Institute of Inflammation and Repair, Faculty of Medical and Human Sciences, The University of Manchester, Manchester, UK
    Respir Res 17:56. 2016
    ..E-cigs contain harmful chemicals; more research is needed to evaluate the safety of e-cig use. Our aim was to investigate the effects of e-cigs on the inflammatory response of human neutrophils...
  13. doi request reprint The challenge of applying Raman spectroscopy to monitor recombinant antibody production
    Lorna Ashton
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, M1 7DN, UK
    Analyst 138:6977-85. 2013
    ....
  14. doi request reprint Metabolite profiling of CHO cells: Molecular reflections of bioprocessing effectiveness
    Christopher A Sellick
    Faculty of Life Sciences, The University of Manchester, Manchester, UK
    Biotechnol J 10:1434-45. 2015
    ....
  15. doi request reprint Chicken, beams, and Campylobacter: rapid differentiation of foodborne bacteria via vibrational spectroscopy and MALDI-mass spectrometry
    Howbeer Muhamadali
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, UK
    Analyst 141:111-22. 2016
    ....
  16. doi request reprint Metabolomic analysis of riboswitch containing E. coli recombinant expression system
    Howbeer Muhamadali
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, UK
    Mol Biosyst 12:350-61. 2016
    ....
  17. doi request reprint Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting
    Howbeer Muhamadali
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, UK
    Analyst 141:5127-36. 2016
    ..To the best of our knowledge, this is the first time that such a comparative and combined spectroscopic study (using FT-IR, Raman and SERS) has been carried out on microbial samples. ..
  18. pmc Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork
    Drupad K Trivedi
    Manchester Institute of Biotechnology MIB, School of Chemistry, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 141:2155-64. 2016
    ..Additionally, correlation was observed between metabolite content and percentage of fat declared on meat products' labelling. ..
  19. doi request reprint Metabolomics reveals the physiological response of Pseudomonas putida KT2440 (UWC1) after pharmaceutical exposure
    Felicity Currie
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7ND, UK
    Mol Biosyst 12:1367-77. 2016
    ..Adenosine triphosphate (ATP) concentrations were raised in P. putida exposed to propranolol. Increased energy requirements may be due to energy dependent efflux pumps being used to remove propranolol from the cell. ..
  20. doi request reprint High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy
    Haitham Alrabiah
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 138:1363-9. 2013
    ....
  21. ncbi request reprint PYCHEM: a multivariate analysis package for python
    Roger M Jarvis
    School of Chemistry, The University of Manchester PO Box 88, Sackville Street, Manchester M60 1QD, UK
    Bioinformatics 22:2565-6. 2006
    ....
  22. doi request reprint The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper
    Samuel Mabbott
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, UK
    Analyst 137:2791-8. 2012
    ..The substrate with the highest reproducibility was then used to explore the limit of detection and this compared very favourably with colloidal-based SERS assessments of the same analyte...
  23. ncbi request reprint Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning
    David I Ellis
    School of Chemistry, University of Manchester, PO Box 88, Sackville Street, Manchester, UK M60 1QD
    Analyst 130:1648-54. 2005
    ..We believe that this approach would aid food regulatory bodies in the rapid identification of meat and poultry products and shows particular potential for rapid assessment of food adulteration...
  24. doi request reprint Combining metabolic fingerprinting and footprinting to understand the phenotypic response of HPV16 E6 expressing cervical carcinoma cells exposed to the HIV anti-viral drug lopinavir
    Dong Hyun Kim
    School of Chemistry, Manchester Interdisciplinary Biocentre, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 135:1235-44. 2010
    ..This study shows that the combination of metabolic fingerprinting and footprinting with appropriate chemometric analysis is a valuable approach for studying cellular responses to anti-viral drugs...
  25. ncbi request reprint Rapid quantitative assessment of the adulteration of virgin olive oils with hazelnut oils using Raman spectroscopy and chemometrics
    E Consuelo López-Díez
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    J Agric Food Chem 51:6145-50. 2003
    ..Additionally, the levels of hazelnut oils used to adulterate extra virgin olive oil were successfully quantified using partial least squares and genetic programming...
  26. ncbi request reprint Characterization of microorganisms using UV resonance Raman spectroscopy and chemometrics
    E Consuelo López-Díez
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, U K
    Anal Chem 76:585-91. 2004
    ..Therefore, we conclude that UVRR spectroscopy when coupled with chemometrics constitutes a powerful approach to the characterization and speciation of microorganisms...
  27. ncbi request reprint Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: influence of instrumental settings and implications for proteomics
    Seetharaman Vaidyanathan
    Department of Chemistry, Faraday Building, Sackville Street, UMIST, P O Box 88, Manchester M60 1QD, UK
    Anal Chem 76:5024-32. 2004
    ....
  28. pmc Intermittent energy restriction induces changes in breast gene expression and systemic metabolism
    Michelle N Harvie
    Genesis Breast Cancer Prevention Centre, University Hospital of South Manchester NHS Foundation Trust, Southmoor Road, Manchester, M23 9LT, UK
    Breast Cancer Res 18:57. 2016
    ....
  29. doi request reprint A comparison of different chemometrics approaches for the robust classification of electronic nose data
    Piotr S Gromski
    School of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Bioanal Chem 406:7581-90. 2014
    ....
  30. pmc MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis
    James Bradbury
    School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK
    Bioinformatics 31:975-7. 2015
    ..MUSCLE shortened the analysis times and increased the analytical sensitivities of targeted metabolite analysis, which was demonstrated on two different manufacturer's LC-MS/MS instruments...
  31. pmc Metabolomics investigation of recombinant mTNFα production in Streptomyces lividans
    Howbeer Muhamadali
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, UK
    Microb Cell Fact 14:157. 2015
    ..lividans TK24 when this industrially relevant microbe is producing recombinant murine tumour necrosis factor alpha (mTNFα), in comparison to wild type and empty (non-recombinant protein containing) plasmid-carrying strains as controls...
  32. pmc Phenotypic Characterisation of Shewanella oneidensis MR-1 Exposed to X-Radiation
    Ashley R Brown
    Williamson Research Centre for Molecular Environmental Science, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom Research Centre for Radwaste and Decommissioning, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom School of Earth, Atmospheric and Environmental Sciences, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom
    PLoS ONE 10:e0131249. 2015
    ..Irradiated S. oneidensis also displayed enhanced levels of poorly crystalline Fe(III) oxide reduction, though the mechanism underpinning this phenomenon is unclear. ..
  33. doi request reprint 2p or not 2p: tuppence-based SERS for the detection of illicit materials
    Samuel Mabbott
    Manchester Institute of Biotechnology, School of Chemistry, University of Manchester, 131 Princess Street, Manchester, UK
    Analyst 138:118-22. 2013
    ....
  34. doi request reprint Monitoring guanidinium-induced structural changes in ribonuclease proteins using Raman spectroscopy and 2D correlation analysis
    Victoria L Brewster
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, Manchester, UK
    Anal Chem 85:3570-5. 2013
    ....
  35. doi request reprint Raman spectroscopy: lighting up the future of microbial identification
    Lorna Ashton
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Future Microbiol 6:991-7. 2011
    ....
  36. doi request reprint Is serum or plasma more appropriate for intersubject comparisons in metabolomic studies? An assessment in patients with small-cell lung cancer
    David C Wedge
    School of Chemistry, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Chem 83:6689-97. 2011
    ....
  37. doi request reprint Integration of metabolomics in heart disease and diabetes research: current achievements and future outlook
    Warwick B Dunn
    Centre for Advanced Discovery and Experimental Therapeutics CADET, Central Manchester NHS Foundation Trust, University of Manchester, Manchester Academic Health Sciences Centre York Place, Oxford Road, Manchester, UK
    Bioanalysis 3:2205-22. 2011
    ..An outlook of the requirements for future successes will also be discussed...
  38. doi request reprint Multiobjective evolutionary optimisation for surface-enhanced Raman scattering
    Roger M Jarvis
    School of Chemistry, University of Manchester, Manchester Interdisciplinary Biocentre, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Bioanal Chem 397:1893-901. 2010
    ..Real experiments applying the evolutionary method to the SERS optimisation problem led to a 32% improvement in enhancement and reproducibility compared with the FF method, using far fewer evaluations...
  39. ncbi request reprint Monitoring the mode of action of antibiotics using Raman spectroscopy: investigating subinhibitory effects of amikacin on Pseudomonas aeruginosa
    E Consuelo López-Díez
    School of Chemistry, The University of Manchester, P O Box 88, Sackville Street, Manchester, M60 1QD, United Kingdom
    Anal Chem 77:2901-6. 2005
    ..Therefore, we conclude that UVRR spectroscopy, when coupled with chemometrics and 2D correlation spectroscopy, constitutes a powerful approach for the development and screening of new antibiotics...
  40. pmc Dupuytren's: a systems biology disease
    Samrina Rehman
    Manchester Centre for Integrative Systems Biology, University of Manchester, Manchester, M1 7DN, UK
    Arthritis Res Ther 13:238. 2011
    ..We outline how DD may be investigated more effectively by employing a systems biology approach that considers the disease network as a whole rather than focusing on any specific single molecule...
  41. doi request reprint Quantitative analysis of methyl green using surface-enhanced resonance Raman scattering
    Iqbal T Shadi
    School of Chemistry and Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess St, Manchester, M1 7DN, UK
    Anal Bioanal Chem 394:1833-8. 2009
    ..Finally, a limit of detection of 83 ppb was calculated, demonstrating the sensitivity of the technique...
  42. pmc Metabolomics shows the way to new discoveries
    Royston Goodacre
    School of Chemistry, The University of Manchester, Sackville Street, Manchester, M60 1QD, UK
    Genome Biol 6:354. 2005
  43. doi request reprint The importance of protonation in the investigation of protein phosphorylation using Raman spectroscopy and Raman optical activity
    Lorna Ashton
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Chem 83:7978-83. 2011
    ..Consequently, structural variations due to both protonation and dephosphorylation could be distinguished, demonstrating the potential of Raman and ROA for future investigations of phosphoprotein structure and interactions...
  44. ncbi request reprint Metabolomics: current technologies and future trends
    Katherine Hollywood
    School of Chemistry, The University of Manchester, Manchester, UK
    Proteomics 6:4716-23. 2006
    ....
  45. ncbi request reprint Genetic algorithm optimization for pre-processing and variable selection of spectroscopic data
    Roger M Jarvis
    Department of Chemistry, UMIST, PO Box 88, Sackville St, Manchester M60 1QD, UK
    Bioinformatics 21:860-8. 2005
    ..The second problem prevents interpretation of the results since the variables that most contribute to the analysis are not easily revealed; as a result, the opportunity to obtain new knowledge from such data is lost...
  46. ncbi request reprint Direct infusion electrospray ionization mass spectra of crude cell extracts for microbial characterizations: influence of solvent conditions on the detection of proteins
    Seetharaman Vaidyanathan
    School of Chemistry, The University of Manchester, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Rapid Commun Mass Spectrom 20:21-30. 2006
    ..These results suggest that a combination of solvent conditions can be used to generate protein profiles rapidly that when combined can provide additional valuable proteomic information...
  47. pmc Acclimation of metabolism to light in Arabidopsis thaliana: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation
    Beth C Dyson
    Faculty of Life Sciences, University of Manchester, Manchester, M13 9PT, UK
    Plant Cell Environ 38:1404-17. 2015
    ..2. We suggest that GPT2 alters the distribution of metabolites between compartments and that this plays an essential role in allowing the cell to interpret environmental signals...
  48. doi request reprint Surveillance for lower airway pathogens in mechanically ventilated patients by metabolomic analysis of exhaled breath: a case-control study
    Stephen J Fowler
    Manchester Academic Health Science Centre, and NIHR Respiratory and Allergy Clinical Research Facility, University of Manchester, University Hospital of South Manchester, Manchester, UK Lancashire Teaching Hospitals NHS Foundation Trust, Preston, UK
    Thorax 70:320-5. 2015
    ..We aimed to demonstrate proof of concept that breath volatile profiles were associated with the presence of clinically relevant pathogens in the lower respiratory tract...
  49. doi request reprint Application of surface enhanced Raman scattering to the solution based detection of a popular legal high, 5,6-methylenedioxy-2-aminoindane (MDAI)
    Samuel Mabbott
    Manchester Institute of Biotechnology, School of Chemistry, The University of Manchester, Manchester, M1 7DN, UK
    Analyst 140:4399-406. 2015
    ..The optimised system demonstrated acceptable peak variations of less than 15% RSD and resulted in a detection limit of just 8 ppm (5.4 × 10(-5) M). ..
  50. pmc Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering
    Omar Alharbi
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Bioanal Chem 407:8253-61. 2015
    ....
  51. doi request reprint Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering
    Omar Alharbi
    School of Chemistry, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Analyst 140:5965-70. 2015
    ..5 ng mL(-1) and very close to the levels typically found in individuals who use tramadol for pain relief. We believe this opens up opportunities for testing SERS in real world samples and this will be an area of future study. ..
  52. doi request reprint Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers
    Maria Basanta
    Respiratory Research Group, Manchester Academic Health Science Centre, University of Manchester, Wythenshawe Hospital, Manchester, UK
    Analyst 135:315-20. 2010
    ..82). Partial least squares discriminant analysis using the full DMS chromatograms also gave excellent discrimination between groups (alpha = 19% and beta = 12.4%)...
  53. ncbi request reprint Making sense of the metabolome using evolutionary computation: seeing the wood with the trees
    Royston Goodacre
    School of Chemistry, The University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD, UK
    J Exp Bot 56:245-54. 2005
    ..This article describes these techniques and highlights their usefulness within metabolomics...
  54. doi request reprint Rapid reagentless quantification of alginate biosynthesis in Pseudomonas fluorescens bacteria mutants using FT-IR spectroscopy coupled to multivariate partial least squares regression
    Elon Correa
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester, UK
    Anal Bioanal Chem 403:2591-9. 2012
    ....
  55. ncbi request reprint Surface-enhanced Raman spectroscopy for bacterial discrimination utilizing a scanning electron microscope with a Raman spectroscopy interface
    Roger M Jarvis
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Anal Chem 76:5198-202. 2004
    ..Replicate SERS spectra were collected from two bacterial strains and show excellent reproducibility both by visual inspection and as demonstrated by principal components analysis on the whole SERS spectra...
  56. doi request reprint Proof-of-principle study to detect metabolic changes in peritoneal dialysis effluent in patients who develop encapsulating peritoneal sclerosis
    Warwick B Dunn
    Manchester Centre for Integrative Systems Biology and School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester, UK
    Nephrol Dial Transplant 27:2502-10. 2012
    ..Prolonged peritoneal dialysis (PD) therapy can result in the development of encapsulating peritoneal sclerosis (EPS), characterized by extensive sclerosis of the peritoneum with bowel adhesions often causing obstruction...
  57. ncbi request reprint Matrix-suppressed laser desorption/ionisation mass spectrometry and its suitability for metabolome analyses
    Seetharaman Vaidyanathan
    School of Chemistry, The University of Manchester, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Rapid Commun Mass Spectrom 20:1192-8. 2006
    ..The implications of the findings with respect to applications in metabolomic investigations are discussed...
  58. doi request reprint Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy
    Warwick B Dunn
    Manchester Centre for Integrative Systems Biology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Chem Soc Rev 40:387-426. 2011
    ..The current limitations and future goals of metabolomics in systems biology will also be discussed (374 references)...
  59. doi request reprint Spatial metabolic fingerprinting using FT-IR spectroscopy: investigating abiotic stresses on Micrasterias hardyi
    Soyab A Patel
    Manchester Interdisciplinary Biocentre and School of Chemistry, The University of Manchester, Manchester, UK
    Analyst 133:1707-13. 2008
    ..hardyi was greatly reduced. This illustrates the power of spatial metabolic fingerprinting for investigating abiotic stresses on complex biological species...
  60. doi request reprint Monitoring the glycosylation status of proteins using Raman spectroscopy
    Victoria L Brewster
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester, UK
    Anal Chem 83:6074-81. 2011
    ....
  61. pmc Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species
    Najla AlMasoud
    School of Chemistry and Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK
    Anal Chim Acta 840:49-57. 2014
    ..Following this two different prediction models were used which are based on support vector machines and these generated satisfactory prediction accuracies of approximately 90%. ..
  62. doi request reprint Making colourful sense of Raman images of single cells
    Lorna Ashton
    Manchester Institute of Biotechnology, University of Manchester, 131, Princess Street, Manchester, M1 7DN, UK
    Analyst 140:1852-8. 2015
    ....
  63. doi request reprint Electrochemical modulation of SERS at the liquid/liquid interface
    Samuel G Booth
    Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK
    Chem Commun (Camb) 50:4482-4. 2014
    ..The Raman response as a function of distance on either side of the interface reveals a reproducible spatial variation, which is potential dependent for a number of adsorption and desorption cycles. ..
  64. doi request reprint Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry
    Warwick B Dunn
    Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester, UK
    Nat Protoc 6:1060-83. 2011
    ..Methods for quality control-based robust LOESS signal correction to provide signal correction and integration of data from multiple analytical batches are also described...
  65. ncbi request reprint Comparison of diffuse-reflectance absorbance and attenuated total reflectance FT-IR for the discrimination of bacteria
    Catherine L Winder
    Department of Chemistry, UMIST, PO Box 88, Sackville Street, Manchester M60 1QD, UK
    Analyst 129:1118-22. 2004
    ..This may imply that the total biochemical profiling infers discrimination to species level whereas strain specific markers are present on the cell surface chemistry...
  66. ncbi request reprint Ultra-violet resonance Raman spectroscopy for the rapid discrimination of urinary tract infection bacteria
    Roger M Jarvis
    Department of Chemistry, UMIST, P O Box 88, Sackville St, Manchester M60 1QD, UK
    FEMS Microbiol Lett 232:127-32. 2004
    ..This work demonstrates significant improvements in the speed with which spectra can be obtained by Raman spectroscopic techniques for the discrimination of clinical bacterial samples...
  67. ncbi request reprint Explanatory optimization of protein mass spectrometry via genetic search
    Seetharaman Vaidyanathan
    Department of Chemistry, UMIST, P O Box 88, Sackville Street, Manchester M60 1QD, UK
    Anal Chem 75:6679-86. 2003
    ....
  68. ncbi request reprint Discrimination of bacteria using surface-enhanced Raman spectroscopy
    Roger M Jarvis
    Department of Chemistry, UMIST, PO Box 88, Sackville Street, Manchester M60 1QD, UK
    Anal Chem 76:40-7. 2004
    ..We believe this to be the first report showing bacterial discrimination using SERS...
  69. ncbi request reprint Monitoring of complex industrial bioprocesses for metabolite concentrations using modern spectroscopies and machine learning: application to gibberellic acid production
    Aoife C McGovern
    Institute of Biological Sciences, Cledwyn Building, University of Wales, Aberystwyth, Ceredigion SY23 3DD, Wales, UK
    Biotechnol Bioeng 78:527-38. 2002
    ....
  70. pmc Differentiation of Micromonospora isolates from a coastal sediment in Wales on the basis of Fourier transform infrared spectroscopy, 16S rRNA sequence analysis, and the amplified fragment length polymorphism technique
    Hongjuan Zhao
    Institute of Biological Sciences, University of Wales, Aberstwyth, Ceredigion, United Kingdom
    Appl Environ Microbiol 70:6619-27. 2004
    ....
  71. ncbi request reprint A proposed framework for the description of plant metabolomics experiments and their results
    Helen Jenkins
    Department of Computer Science, University of Wales, Penglais, Aberystwyth, Ceredigion, Wales, UK
    Nat Biotechnol 22:1601-6. 2004
    ..armet.org/). We seek to advance discussion and community adoption of a standard for metabolomics, which would promote principled collection, storage and transmission of experiment data...
  72. pmc Fluorescent amplified fragment length polymorphism probabilistic database for identification of bacterial isolates from urinary tract infections
    Yankuba Kassama
    Institute of Biological Sciences, University of Wales, Aberystwyth, Ceredigion, SY23 3DD, United Kingdom
    J Clin Microbiol 40:2795-800. 2002
    ..Thus, FAFLP is suitable for the objective identification of causal agents of UTI, and the procedure offers great potential in the clinical laboratory...
  73. ncbi request reprint Laser desorption/ionization mass spectrometry on porous silicon for metabolome analyses: influence of surface oxidation
    Seetharaman Vaidyanathan
    School of Chemistry, Manchester Interdisciplinary Biocentre, The University of Manchester, 131, Princess Street, Manchester M1 7DN, UK
    Rapid Commun Mass Spectrom 21:2157-66. 2007
    ..The implications of these findings in using the technique for metabolome analyses are discussed...
  74. ncbi request reprint Metabolomic approaches reveal that phosphatidic and phosphatidyl glycerol phospholipids are major discriminatory non-polar metabolites in responses by Brachypodium distachyon to challenge by Magnaporthe grisea
    J William Allwood
    Institute of Biological Sciences, University of Wales, Aberystwyth, Edward Llwyd Building Ceredigion, Wales SY23 3DA, UK
    Plant J 46:351-68. 2006
    ..This suggests considerable and differential PL processing of membrane lipids during each interaction which may be associated with the elaboration/suppression of defence mechanisms or developing disease symptoms...
  75. doi request reprint Chemical and bioanalytical applications of surface enhanced Raman scattering spectroscopy
    Duncan Graham
    Chem Soc Rev 37:883-4. 2008
  76. ncbi request reprint 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
    George G Harrigan
    HTS Metabolic Profiling, Pharmacia Corporation, Chesterfield, MO 63198, USA
    Toxicol Lett 146:197-205. 2004
    ..Results from this pilot study indicate it could be extended to routine applications in toxicology and to supporting characterization of a new animal model for idiosyncratic susceptibility...
  77. ncbi request reprint Metabolomics of a superorganism
    Royston Goodacre
    School of Chemistry and Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7ND, United Kingdom
    J Nutr 137:259S-266S. 2007
    ..The role of metabolomics in nutrigenomics is also discussed, as are the concepts of the human being a superorganism and the complexities required to be overcome to understand human health and disease...
  78. ncbi request reprint Investigating plant-plant interference by metabolic fingerprinting
    Edward Gidman
    Institute of Biological Sciences, University of Wales, Aberystwyth, Ceredigion SY23 3DA, UK
    Phytochemistry 63:705-10. 2003
    ....
  79. ncbi request reprint Metabolic fingerprinting of salt-stressed tomatoes
    Helen E Johnson
    Institute of Biological Sciences, Cledwyn Building, University of Wales, Aberystwyth, Ceredigion, SY23 3DD, Wales, UK
    Phytochemistry 62:919-28. 2003
    ..The application of GA enabled the identification of functional groups of potential importance in relation to the response of tomato to salinity...
  80. ncbi request reprint Metabolic profiling using direct infusion electrospray ionisation mass spectrometry for the characterisation of olive oils
    Royston Goodacre
    Institute of Biological Sciences, University of Wales, Aberystwyth, UK
    Analyst 127:1457-62. 2002
    ..These adulterants include refined hazelnut oil, which is particularly challenging given its chemical similarity to olive oils...
  81. doi request reprint Characterisation and identification of bacteria using SERS
    Roger M Jarvis
    School of Chemistry, Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester, UK M1 7DN
    Chem Soc Rev 37:931-6. 2008
    ..In this tutorial review we will report on the advances made in bacterial studies, a relatively new and exciting application area for SERS...
  82. doi request reprint Relatedness of medically important strains of Saccharomyces cerevisiae as revealed by phylogenetics and metabolomics
    Donald A MacKenzie
    National Collection of Yeast Cultures, Institute of Food Research, Norwich Research Park, Colney, Norwich NR4 7UA, UK
    Yeast 25:501-12. 2008
    ..This study confirmed the link between a subset of clinical isolates and baking or probiotic strains but also highlighted that in general the clinical strains were more diverse at both the genomic and metabolic levels...
  83. doi request reprint Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites
    Catherine L Winder
    School of Chemistry, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, United Kingdom
    Anal Chem 80:2939-48. 2008
    ....
  84. doi request reprint Metabolomic technologies and their application to the study of plants and plant-host interactions
    J William Allwood
    School of Chemistry, Manchester Interdisciplinary Biocentre, The University of Manchester, 131 Princess Street, Manchester M1 7DN, UK
    Physiol Plant 132:117-35. 2008
    ....
  85. doi request reprint Surface-enhanced Raman scattering from intracellular and extracellular bacterial locations
    Roger M Jarvis
    School of Chemistry, University of Manchester, Manchester Interdisciplinary Biocentre, 131 Princess Street, Manchester M1 7DN UK
    Anal Chem 80:6741-6. 2008
    ..In addition, we show SERS from the same organism following reduction of ionic silver, which results in colloidal silver depositions on the cell surface...
  86. ncbi request reprint Rapid characterization of microbial biodegradation pathways by FT-IR spectroscopy
    Wei E Huang
    Molecular Microbial Ecology Laboratory, CEH Oxford, Mansfield Road, Oxford, OX1 3SR, UK
    J Microbiol Methods 67:273-80. 2006
    ....
  87. ncbi request reprint Rapid monitoring of antibiotics using Raman and surface enhanced Raman spectroscopy
    Sarah J Clarke
    Institute of Biological Sciences, University of Wales, Aberystwyth, Ceredigion, Wales, UK SY23 3DD
    Analyst 130:1019-26. 2005
    ..In addition, SERS may have advantages for quantifying low levels of high value, low yield, secondary metabolites in microbial processes...
  88. pmc Rapid and quantitative detection of the microbial spoilage of meat by fourier transform infrared spectroscopy and machine learning
    David I Ellis
    Institute of Biological Sciences Department of Computer Sciences, University of Wales, Aberystwyth, Ceredigion SY23 3DD, Wales, United Kingdom
    Appl Environ Microbiol 68:2822-8. 2002
    ..We believe this approach will aid in the Hazard Analysis Critical Control Point process for the assessment of the microbiological safety of food at the production, processing, manufacturing, packaging, and storage levels...
  89. ncbi request reprint Metabolic footprinting as a tool for discriminating between brewing yeasts
    Georgina A Pope
    National Collection of Yeast Cultures, Institute of Food Research, Norwich Research Park, Colney, Norwich NR4 7UA, UK
    Yeast 24:667-79. 2007
    ..For some strains discrimination not achieved genomically was observed metabolomically...
  90. pmc An improved fluorescent amplified fragment length polymorphism method for typing Mycobacterium tuberculosis
    Yankuba Kassama
    J Clin Microbiol 44:288-9. 2006
  91. ncbi request reprint The metabolomics standards initiative
    Susanna Assunta Sansone
    Nat Biotechnol 25:846-8. 2007
  92. ncbi request reprint Quantification of casein phosphorylation with conformational interpretation using Raman spectroscopy
    Roger M Jarvis
    Manchester Interdisciplinary Biocentre, 131 Princess Street, Manchester, UKM1 7ND
    Analyst 132:1053-60. 2007
    ..In addition, we have used these data in conjunction with Raman optical activity (ROA) spectra and NMR to assess the structural changes that occur upon phosphorylation...
  93. ncbi request reprint Metabolic fingerprinting as a diagnostic tool
    David I Ellis
    University of Manchester, School of Chemistry, Manchester Interdisciplinary Biocentre, 131 Princess Street, Manchester M1 7ND, UK
    Pharmacogenomics 8:1243-66. 2007
    ..It is hoped that this review will act as a springboard for researchers and clinicians across a wide range of disciplines in this exciting era of multidisciplinary and novel approaches to disease diagnostics...
  94. ncbi request reprint Whole-organism fingerprinting of the genus Carnobacterium using Fourier transform infrared spectroscopy (FT-IR)
    Sandra Lai
    Institute of Biological Sciences, University of Wales, Aberystwyth, Ceredigion, UK
    Syst Appl Microbiol 27:186-91. 2004
    ..It was concluded that FTIR is a reliable method for investigating carnobacterial classification, and may have further potential as a rapid method for use in Carnobacterium identification...