Imperial College London
Portrait Picture

DrElenaChekmeneva

Faculty of Medicine, Department of Metabolism, Digestion and Reproduction

Research Associate - Structural Elucidation
 
 
 
//

Contact

 

e.chekmeneva

 
 
//

Location

 

Institute of Reproductive and Developmental BiologyHammersmith Campus

//

Summary

 

Publications

Citation

BibTex format

@article{de:2022:10.1101/2022.07.22.501125,
author = {de, Jonge NF and Louwen, JR and Chekmeneva, E and Camuzeaux, S and Vermeir, FJ and Jansen, RS and Huber, F and van, der Hooft JJJ},
doi = {10.1101/2022.07.22.501125},
title = {MS2Query: Reliable and Scalable MS<sup>2</sup> Mass Spectral-based Analogue Search},
url = {http://dx.doi.org/10.1101/2022.07.22.501125},
year = {2022}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - <jats:title>Abstract</jats:title><jats:p>Metabolomics-driven discoveries of biological samples remain hampered by the grand challenge of metabolite annotation and identification. Only few metabolites have an annotated spectrum in spectral libraries; hence, searching only for exact library matches generally returns a few hits. An attractive alternative is searching for so-called analogues as a starting point for structural annotations; analogues are library molecules which are not exact matches, but display a high chemical similarity. However, current analogue search implementations are not yet very reliable and relatively slow. Here, we present MS2Query, a machine learning-based tool that integrates mass spectral embedding-based chemical similarity predictors (Spec2Vec and MS2Deepscore) as well as detected precursor masses to rank potential analogues and exact matches. Benchmarking MS2Query on reference mass spectra and experimental case studies demonstrates an improved reliability and scalability. Thereby, MS2Query offers exciting opportunities for further increasing the annotation rate of complex metabolite mixtures and for discovering new biology.</jats:p>
AU  - de,Jonge NF
AU  - Louwen,JR
AU  - Chekmeneva,E
AU  - Camuzeaux,S
AU  - Vermeir,FJ
AU  - Jansen,RS
AU  - Huber,F
AU  - van,der Hooft JJJ
DO  - 10.1101/2022.07.22.501125
PY  - 2022///
TI  - MS2Query: Reliable and Scalable MS<sup>2</sup> Mass Spectral-based Analogue Search
UR  - http://dx.doi.org/10.1101/2022.07.22.501125
ER  -
Download