Publications
746 results found
Wang YL, Bollard ME, Keun H, et al., 2003, Spectral editing and pattern recognition methods applied to high-resolution magic-angle spinning <SUP>1</SUP>H nuclear magnetic resonance spectroscopy of liver tissues, ANALYTICAL BIOCHEMISTRY, Vol: 323, Pages: 26-32, ISSN: 0003-2697
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- Citations: 127
Lindon JC, Holmes E, Nicholson JK, 2003, So what's the deal with metabonomics?, Anal Chem, Vol: 75, Pages: 384A-391A, ISSN: 0003-2700
Lindon JC, Holmes E, Nicholson JK, 2003, So whats the deal with metabonomics? Metabonomics measures the fingerprint of biochemical perturbations caused by disease, drugs, and toxins, ANALYTICAL CHEMISTRY, Vol: 75, Pages: 384A-391A, ISSN: 0003-2700
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- Citations: 183
Solanky KS, Bailey NJC, Holmes E, et al., 2003, NMR-based metabonomic studies on the biochemical effects of epicatechin in the rat, JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, Vol: 51, Pages: 4139-4145, ISSN: 0021-8561
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- Citations: 63
Brindle JT, Antti H, Holmes E, et al., 2003, Erratum: Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using 1H-NMR-based metabonomics (Nature Medicine (2002) 8 (1439-1445)), Nature Medicine, Vol: 9, ISSN: 1078-8956
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- Citations: 13
Brindle JT, Antti H, Holmes E, et al., 2003, Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using 1H-NMR-based metabonomics (vol 8, pg 1439, 2002), NATURE MEDICINE, Vol: 9, Pages: 477-477, ISSN: 1078-8956
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- Citations: 17
Lindon JC, Nicholson JK, Holmes E, et al., 2003, Contemporary issues in toxicology - The role of metabonomics in toxicology and its evaluation by the COMET project, TOXICOLOGY AND APPLIED PHARMACOLOGY, Vol: 187, Pages: 137-146, ISSN: 0041-008X
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- Citations: 300
Bailey NJC, Oven M, Holmes E, et al., 2003, Metabolomic analysis of the consequences of cadmium exposure in <i>Silene cucubalus</i> cell cultures via <SUP>1</SUP>H NMR spectroscopy and chemometrics, PHYTOCHEMISTRY, Vol: 62, Pages: 851-858, ISSN: 0031-9422
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- Citations: 86
Ebbels T, Keun H, Beckonert O, et al., 2003, Toxicity classification from metabonomic data using a density superposition approach: "CLOUDS", Analytica Chimica Acta
Brindle JT, Nicholson JK, Schofield PM, et al., 2003, Application of chemometrics to <SUP>1</SUP>H NMR spectroscopic data to investigate a relationship between human serum metabolic profiles and hypertension, ANALYST, Vol: 128, Pages: 32-36, ISSN: 0003-2654
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- Citations: 144
Keun H, Ebbels TMD, Antti H, et al., 2003, Improved analysis of multivariate data by variable stability (VAST) scaling: application to NMR-based metabolic profiling, Analytica Chimica Acta, Pages: 265-276
Beckonert O, Bollard ME, Ebbels TMD, et al., 2003, NMR-based metabonomic toxicity classification: hierarchical cluster analysis and K-nearest-neighbour approaches, Analytica Chimica Acta, Pages: 3-15
Beckwith-Hall BM, Thompson NA, Nicholson JK, et al., 2003, A metabonomic investigation of hepatotoxicity using diffusion-edited <SUP>1</SUP>H NMR spectroscopy of blood serum, ANALYST, Vol: 128, Pages: 814-818, ISSN: 0003-2654
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- Citations: 47
Brindle JT, Antti H, Holmes E, et al., 2002, Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using <SUP>1</SUP>H-NMR-based metabonomics, NATURE MEDICINE, Vol: 8, Pages: 1439-1444, ISSN: 1078-8956
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- Citations: 885
Connelly JC, Connor SC, Monte S, et al., 2002, Application of directly coupled high performance liquid chromatography-NMR-mass spectometry and <SUP>1</SUP>H NMR spectroscopic studies to the investigation of 2,3-benzofuran metabolism in Sprague-Dawley rats, DRUG METABOLISM AND DISPOSITION, Vol: 30, Pages: 1357-1363, ISSN: 0090-9556
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- Citations: 14
Keun HC, Ebbels TMD, Antti H, et al., 2002, Analytical reproducibility in <SUP>1</SUP>H NMR-based metabonomic urinalysis, CHEMICAL RESEARCH IN TOXICOLOGY, Vol: 15, Pages: 1380-1386, ISSN: 0893-228X
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- Citations: 217
Bollard ME, Xu JS, Purcell W, et al., 2002, Metabolic profiling of the effects of D-galactosamine in liver spheroids using <SUP>1</SUP>H NMR and MAS-NMR spectroscopy, CHEMICAL RESEARCH IN TOXICOLOGY, Vol: 15, Pages: 1351-1359, ISSN: 0893-228X
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- Citations: 43
Mitchell S, Holmes E, Carmichael P, 2002, Metabonomics and medicine: the Biochemical Oracle., Biologist (London), Vol: 49, Pages: 217-221, ISSN: 0006-3347
Occasionally, a new idea emerges that has the potential to revolutionize an entire field of scientific endeavour. It is now within our grasp to be able to detect subtle perturbations within the phenomenally complex biochemical matrix of living organisms. The discipline of metabonomics promises an all-encompassing approach to understanding total, yet fundamental, changes occurring in disease processes, drug toxicity and cell function.
Beckwith-Hall BM, Holmes E, Lindon JC, et al., 2002, NMR-based metabonomic studies on the biochemical effects of commonly used drug carrier vehicles in the rat, CHEMICAL RESEARCH IN TOXICOLOGY, Vol: 15, Pages: 1136-1141, ISSN: 0893-228X
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- Citations: 53
Beckwith-Hall BM, Brindle JT, Barton RH, et al., 2002, Application of Orthogonal Signal Correction to Minimise the Effects of Physical and Biological Variation in High Resolution 1H NMR Spectra of Biofluids
Bailey NJC, Sampson J, Hylands PJ, et al., 2002, Multi-component metabolic classification of commercial feverfew preparations <i>via</i> high-field <SUP>1</SUP>H-NMR spectroscopy and chemometrics, PLANTA MEDICA, Vol: 68, Pages: 734-738, ISSN: 0032-0943
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- Citations: 55
Waters NJ, Holmes E, Waterfield CJ, et al., 2002, NMR and pattern recognition studies on liver extracts and intact livers from rats treated with α-naphthylisothiocyanate, BIOCHEMICAL PHARMACOLOGY, Vol: 64, Pages: 67-77, ISSN: 0006-2952
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- Citations: 127
Scarfe GB, Wilson ID, Warne MA, et al., 2002, Structure-metabolism relationships of substituted anilines: prediction of N-acetylation and N-oxanilic acid formation using computational chemistry., Xenobiotica, Vol: 32, Pages: 267-277, ISSN: 0049-8254
1. The relationship between the in vivo metabolism of substituted anilines, in particular N-acetylation and subsequent formation of oxanilic acids, and their molecular physico-chemical properties has been investigated using computational chemistry and pattern-recognition methods. The methods revealed that the physico-chemical properties most important for N-acetylation and subsequent oxanilic acid formation were electronic descriptors based on partial atomic charges and the susceptibility of the molecules to nucleophilic attack at certain ring positions. 2. The calculated partial atom charge on the amine nitrogen was the parameter most important for predicting that an aniline would be N-acetylated. The calculated nucleophilic susceptibility of the aromatic carbon para to the amino group (NS4) was the most significant parameter for determining oxanilic acid formation following N-acetylation. Thus, highly electron-withdrawing groups substituted at this position gave higher nucleophilic susceptibilities that were related to the presence of an oxanilic acid metabolite. 3. If the parameters relating to N-acetylation were modified by other electron-withdrawing groups in the ring (particularly at the position ortho to the amino group), then acetylation and subsequent oxanilic acid formation did not occur. The introduction of groups that allow the possibility of competing oxidative metabolic pathways elsewhere in the molecule (e.g. CH(3)) also affected the production of oxanilic acids. 4. Using chemometric analysis of the computed physico-chemical properties, the result has been the generation of a model that classifies the metabolism of a number of anilines. This could be used to predict the acetylation and oxanilic formation propensity of a number of substituted anilines whose metabolism was unknown to the system, demonstrating that such techniques may be of use for predicting metabolism and hence could provide support for rational drug design.
Nicholson JK, Connelly J, Lindon JC, et al., 2002, Metabonomics: a platform for studying drug toxicity and gene function, NATURE REVIEWS DRUG DISCOVERY, Vol: 1, Pages: 153-161, ISSN: 1474-1776
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- Citations: 1562
Talbert AM, Tranter GE, Holmes E, et al., 2002, Determination of drug-plasma protein binding kinetics and equilibria by chromatographic profiling: Exemplification of the method using L-tryptophan and albumin, ANALYTICAL CHEMISTRY, Vol: 74, Pages: 446-452, ISSN: 0003-2700
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- Citations: 89
Nicholson J, Holmes E, Lindon J, et al., 2002, Methods for Analysis of Spectral Data and Their Applications: Atherosclerosis and Coronary Heart Disease
Shockcor JP, Holmes E, 2002, Metabonomic applications in toxicity screening and disease diagnosis., Curr Top Med Chem, Vol: 2, Pages: 35-51, ISSN: 1568-0266
Biofluid NMR spectroscopy is a powerful tool providing a comprehensive metabolic profile of the low molecular weight components in biofluids that reflect concentrations and fluxes of endogenous metabolites involved in key intermediary cellular pathways, thereby giving an indication of an organisms physiological or pathophysiological status [1]. The interaction of pharmacological agents with cells and tissues can also be monitored using recently developed high resolution magic-angle spinning (HRMAS) NMR spectroscopic technology for biological matrices [1]. However, recent developments in both spectrometer and software technology has resulted in improved capacity for sample handling, leading to a rapid growth in the size of toxicological spectral databases, and increased the complexity of the biological spectral data generated. Thus more emphasis has been placed on the need to develop improved automated procedures for data processing and interpretation. By harnessing chemometric tools for analysis of complex spectral data, the toxicological consequences of xenobiotic exposure can be evaluated efficiently on line. Automation of spectral processing procedures and the construction of mathematically based 'expert systems' for the prediction of drug-induced toxicity founded on IH NMR spectral profiles have now been achieved. Chemometric analysis of biological NMR spectra has provided the main analytical platform for metabonomic analysis, providing a systems approach to evaluating pathophysiological or genetic influences on the metabolic status of an organism [1]. This technology is currently being given high-priority in the pharmaceutical industry with respect to development of efficient high throughput toxicity screening systems for lead candidate selection. In this article, we review the recent developments in metabonomics and consider their application in toxicological screening, disease diagnosis and functional genomics.
Antti H, Bollard ME, Ebbels TM, et al., 2002, Batch statistical processing of H NMR-derived urinary spectral data, J Chemometrics, Vol: 16, Pages: 461-468, ISSN: 0886-9383
Tsang TM, Haselden J, Holmes E, 2002, Metabonomic Characterization of the 3-Nitropropionic Acid Rat Model of Huntington’s Disease, Society of Toxicology
Holmes E, Antti H, 2002, Chemometric contributions to the evolution of metabonomics: mathematical solutions to characterising and interpreting complex biological NMR spectra, ANALYST, Vol: 127, Pages: 1549-1557, ISSN: 0003-2654
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- Citations: 187
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