期刊
ANALYTICAL CHEMISTRY
卷 89, 期 6, 页码 3300-3309出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.6b03324
关键词
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资金
- NIHR postgraduate research fellowship [NIHR-PDF-2012-05-456]
- Wellcome Trust Value In People award
- NIHR senior investigator award
- MRC grant entitled Metabolomics for Monitoring Dietary Exposure [MR/J010308/1]
- NIHR/Wellcome Trust Imperial Clinical Research Facility
- MRC
- BBSRC
- NIHR [MC_PC_12025]
- Integrative Mammalian Biology (IMB) Capacity Building Award
- National Institutes of Health Research (NIHR) [PDF-2012-05-456] Funding Source: National Institutes of Health Research (NIHR)
- Medical Research Council [MR/J010308/1, MC_PC_12025] Funding Source: researchfish
- National Institute for Health Research [PDF-2012-05-456, NF-SI-0513-10029] Funding Source: researchfish
- MRC [MC_PC_12025, MR/J010308/1] Funding Source: UKRI
A major purpose of exploratory metabolic profiling is for the identification of molecular species that are statistically associated with specific biological or medical outcomes; unfortunately, the structure elucidation process of unknowns is often a major bottleneck in this process. We present here new holistic strategies that combine different statistical spectroscopic and analytical techniques to improve and simplify the process of metabolite identification. We exemplify these strategies using study data collected as part of a dietary intervention to improve health and which elicits a relatively subtle suite of changes from complex molecular profiles. We identify three new dietary biomarkers related to the consumption of peas (N-methyl nicotinic acid), apples (rhamnitol), and onions (N-acetyl-S-(1Z)-propenyl-cysteinesulfoxide) that can be used to enhance dietary assessment and assess adherence to diet. As part of the strategy, we introduce a new probabilistic statistical spectroscopy tool, RED-STORM (Resolution EnhanceD SubseT Optimization by Reference Matching), that uses 2D J-resolved (HNMR)-H-1 spectra for enhanced information recovery using the Bayesian paradigm to extract a subset of spectra with similar spectral signatures to a reference. RED-STORM provided new information for subsequent experiments (e.g., 2D-NMR spectroscopy, solid-phase extraction, liquid chromatography prefaced mass spectrometry) used to ultimately identify an unknown compound. In summary, we illustrate the benefit of acquiring J-resolved experiments alongside conventional 1D (HNMR)-H-1 as part of routine metabolic profiling in large data sets and show that application of complementary statistical and analytical techniques for the identification of unknown metabolites can be used to save valuable time and resources.
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