title: The WEIZMASS spectral library for high-confidence metabolite identification.
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.
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.|Institute of Plant Sciences, Robert H. Smith Faculty of Agriculture, Food and Environment, The Hebrew University of Jerusalem, PO Box 12, Rehovot 76100, Israel.|Research and Innovation Centre, Fondazione E. Mach, San Michele all'Adige, 38010 Trento, Italy.
authors: Nir
authors: N
authors: Shahaf
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Ilana
authors: I
authors: Rogachev
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Uwe
authors: U
authors: Heinig
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Sagit
authors: S
authors: Meir
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Sergey
authors: S
authors: Malitsky
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Maor
authors: M
authors: Battat
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Hilary
authors: H
authors: Wyner
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Shuning
authors: S
authors: Zheng
authors: Research and Innovation Centre, Fondazione E. Mach, San Michele all'Adige, 38010 Trento, Italy.|Wageningen University and Research, Droevendaalsesteeg 1, Wageningen 6708 PB, The Netherlands.
authors: Ron
authors: R
authors: Wehrens
authors: Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
authors: Asaph
authors: A
authors: Aharoni
mesh_terms: D019295:Computational Biology / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods*; D055442:Metabolome; D055432:Metabolomics / Q000379:methods*; D015394:Molecular Structure; D010944:Plants / Q000737:chemistry / Q000145:classification / Q000378:metabolism*; D054852:Small Molecule Libraries / Q000737:chemistry / Q000378:metabolism
chemical_list: D054852:Small Molecule Libraries