The WEIZMASS spectral library for high-confidence metabolite identification

Nir Shahaf, Ilana Rogachev, Uwe Heinig, Sagit Meir, Sergey Malitsky, Maor Battat, Hilary Wyner, Shuning Zheng, Ron Wehrens and Asaph Aharoni ()
Additional contact information
Nir Shahaf: Weizmann Institute of Science
Ilana Rogachev: Weizmann Institute of Science
Uwe Heinig: Weizmann Institute of Science
Sagit Meir: Weizmann Institute of Science
Sergey Malitsky: Weizmann Institute of Science
Maor Battat: Weizmann Institute of Science
Hilary Wyner: Weizmann Institute of Science
Shuning Zheng: Weizmann Institute of Science
Ron Wehrens: Research and Innovation Centre, Fondazione E. Mach, San Michele all’Adige
Asaph Aharoni: Weizmann Institute of Science

Nature Communications, 2016, vol. 7, issue 1, 1-13

Abstract: Abstract Annotation of metabolites is an essential, yet problematic, aspect of mass spectrometry (MS)-based metabolomics assays. The current repertoire of definitive annotations of metabolite spectra in public MS databases is limited and suffers from lack of chemical and taxonomic diversity. Furthermore, the heterogeneity of the data prevents the development of universally applicable metabolite annotation tools. Here we present a combined experimental and computational platform to advance this key issue in metabolomics. WEIZMASS is a unique reference metabolite spectral library developed from high-resolution MS data acquired from a structurally diverse set of 3,540 plant metabolites. We also present MatchWeiz, a multi-module strategy using a probabilistic approach to match library and experimental data. This strategy allows efficient and high-confidence identification of dozens of metabolites in model and exotic plants, including metabolites not previously reported in plants or found in few plant species to date.

Date: 2016
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/ncomms12423 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms12423

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms12423

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().