Statistical Correlations between NMR Spectroscopy and Direct Infusion FT-ICR Mass Spectrometry Aid Annotation of Unknowns in Metabolomics

Analytical Chemistry
Jie HaoTimothy M D Ebbels

Abstract

NMR spectroscopy and mass spectrometry are the two major analytical platforms for metabolomics, and both generate substantial data with hundreds to thousands of observed peaks for a single sample. Many of these are unknown, and peak assignment is 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 of direct-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 in linking 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 adduct type. This approach should help to alleviate this important bottleneck where both 1D NMR and DIMS data sets have been collected.

References

Oct 6, 2005·Rapid Communications in Mass Spectrometry : RCM·Cornelis E C A HopLi J Yu
Dec 25, 2012·Biochemical and Biophysical Research Communications·Manuel Liebeke, Jacob G Bundy
Sep 1, 2007·Metabolomics : Official Journal of the Metabolomic Society·Lloyd W SumnerMark R Viant
Oct 31, 2013·Analytical Chemistry·Haiwei GuDaniel Raftery
Mar 17, 2015·Metabolomics : Official Journal of the Metabolomic Society·Darrell D MarshallRobert Powers
Aug 5, 2015·Nature Communications·Manuel LiebekeJacob G Bundy

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Citations

Aug 24, 2016·Current Opinion in Biotechnology·Kerem Bingol, Rafael Brüschweiler
Aug 20, 2016·Magnetic Resonance in Chemistry : MRC·Lawrence R WalkerKerem Bingol
Mar 19, 2019·Annual Review of Analytical Chemistry·María Eugenia MongeFacundo M Fernández
Jan 3, 2021·Metabolomics : Official Journal of the Metabolomic Society·Giacomo BaimaMario Aimetti
Nov 11, 2019·Journal of Pharmaceutical and Biomedical Analysis·Malena ManziMaría Eugenia Monge
Feb 14, 2019·Journal of Proteome Research·Chaevien S ClendinenFacundo M Fernández
Jan 21, 2017·Analytical Chemistry·G A Nagana Gowda, Daniel Raftery

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