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Updated: Feb 11, 2026

Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain
Published on: March 13, 2020
A protocol for high-throughput, untargeted forest community metabolomics using mass spectrometry molecular networks
Brian E Sedio1,2, Cristopher A Boya P2,3, Juan Camilo Rojas Echeverri2
1Smithsonian Tropical Research Institute Apartado 0843-03092 Balboa, Ancón Republic of Panama.
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.
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