Open AccessA protocol for high‐throughput, untargeted forest community metabolomics using mass spectrometry molecular networks
Author(s) -
Sedio Brian E.,
Boya P. Cristopher A.,
Rojas Echeverri Juan Camilo
Publication year - 2018
Publication title -
applications in plant sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.64
H-Index - 23
ISSN - 2168-0450
DOI - 10.1002/aps3.1033
Subject(s) - metabolomics , biology , computational biology , mass spectrometry , workflow , bioinformatics , chromatography , chemistry , computer science , database
Premise of the Study We describe a field collection, sample processing, and ultra‐high‐performance liquid chromatography–tandem mass spectrometry ( UHPLC ‐ MS / MS ) instrumental and bioinformatics method developed for untargeted metabolomics of plant tissue and suitable for molecular networking applications. Methods and Results A total of 613 leaf samples from 204 tree species was collected in the field and analyzed using UHPLC ‐ MS / MS . Matching of molecular fragmentation spectra generated over 125,000 consensus spectra representing unique molecular structures, 26,410 of which were linked to at least one structurally similar compound. Conclusions Our workflow is able to generate molecular networks of hundreds of thousands of compounds representing broad classes of plant secondary chemistry and a wide range of molecular masses, from 100 to 2500 daltons, making possible large‐scale comparative metabolomics, as well as studies of chemical community ecology and macroevolution in plants.