Imperial College London


Faculty of MedicineDepartment of Medicine

Chair in Nutrition and Dietetics



+44 (0)20 3313 8037g.frost Website




Commonwealth BiuldingHammersmith HospitalHammersmith Campus






BibTex format

author = {Posma, JM and Garcia, Perez I and Heaton, JC and Burdisso, P and Mathers, JC and Draper, J and Lewis, M and Lindon, JC and Frost, G and Holmes, E and Nicholson, JK},
doi = {10.1021/acs.analchem.6b03324},
journal = {Analytical Chemistry},
pages = {3300--3309},
title = {An integrated analytical and statistical two-dimensional spectroscopy strategy for metabolite identification: application to dietary biomarkers},
url = {},
volume = {89},
year = {2017}

RIS format (EndNote, RefMan)

AB - 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-cysteine-sulfoxide) 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 ¹H-NMR 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 ¹H-NMR as part of routine metabolic profiling in large datasets and show that application of complementary statistical and analytical techniques for the identification of unknown metabolites can be used to save valuable time and resource.
AU - Posma,JM
AU - Garcia,Perez I
AU - Heaton,JC
AU - Burdisso,P
AU - Mathers,JC
AU - Draper,J
AU - Lewis,M
AU - Lindon,JC
AU - Frost,G
AU - Holmes,E
AU - Nicholson,JK
DO - 10.1021/acs.analchem.6b03324
EP - 3309
PY - 2017///
SN - 1086-4377
SP - 3300
TI - An integrated analytical and statistical two-dimensional spectroscopy strategy for metabolite identification: application to dietary biomarkers
T2 - Analytical Chemistry
UR -
UR -
UR -
VL - 89
ER -