Imperial College London
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Dr Jake Bundy

Faculty of Medicine, Department of Metabolism, Digestion and Reproduction

Senior Lecturer
 
 
 
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Contact

 

+44 (0)20 7594 3039j.bundy Website

 
 
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Location

 

E312Burlington DanesHammersmith Campus

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Summary

 

Publications

Citation

BibTex format

@article{Hao:2016:10.1021/acs.analchem.5b02889,
author = {Hao, J and Liebeke, M and Sommer, U and Viant, MR and Bundy, JG and Ebbels, TMD},
doi = {10.1021/acs.analchem.5b02889},
journal = {Analytical Chemistry},
pages = {2583--2589},
title = {Statistical correlations between NMR spectroscopy and direct infusion FT-ICR mass spectrometry aid annotation of unknowns in metabolomics},
url = {http://dx.doi.org/10.1021/acs.analchem.5b02889},
volume = {88},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - NMR spectroscopy and mass spectrometry are the two major analytical platforms for metabolomics, and both generatesubstantial data with hundreds to thousands of observed peaks for a single sample. Many of these are unknown, and peak assignmentis generally complex and time-consuming. Statistical correlations between data types have proven useful in expediting this process,for example in prioritizing candidate assignments. However, this approach has not been formally assessed for the comparison ofdirect-infusion mass spectrometry (DIMS) and NMR data. Here, we present a systematic analysis of a sample set (tissue extracts),and the utility of a simple correlation threshold to aid metabolite identification. The correlations were surprisingly successful inlinking structurally related signals, with 15 of 26 NMR-detectable metabolites having their highest correlation to a cognate MS ion.However, we found that the distribution of the correlations was highly dependent on the nature of the MS ion, such as the adducttype. This approach should help to alleviate this important bottleneck where both 1D NMR and DIMS datasets have been collected.
AU  - Hao,J
AU  - Liebeke,M
AU  - Sommer,U
AU  - Viant,MR
AU  - Bundy,JG
AU  - Ebbels,TMD
DO  - 10.1021/acs.analchem.5b02889
EP  - 2589
PY  - 2016///
SN  - 1520-6882
SP  - 2583
TI  - Statistical correlations between NMR spectroscopy and direct infusion FT-ICR mass spectrometry aid annotation of unknowns in metabolomics
T2  - Analytical Chemistry
UR  - http://dx.doi.org/10.1021/acs.analchem.5b02889
UR  - http://hdl.handle.net/10044/1/32451
VL  - 88
ER  -
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