GLS-Finder: A Platform for Fast Profiling of Glucosinolates in Brassica Vegetables

Mass
spectrometry combined with related tandem techniques has become
the most popular method for plant secondary metabolite characterization.
We introduce a new strategy based on in-database searching, mass fragmentation
behavior study, formula predicting for fast profiling of glucosinolates,
a class of important compounds in brassica vegetables. A MATLAB script-based
expert system computer program, “GLS-Finder”, was developed.
It is capable of qualitative and semi-quantitative analyses of glucosinolates
in samples using data generated by ultrahigh-performance liquid chromatography–high-resolution
accurate mass with multi-stage mass fragmentation (UHPLC–HRAM/MSn). A suite of bioinformatic tools was integrated
into the “GLS-Finder” to perform raw data deconvolution,
peak alignment, glucosinolate putative assignments, semi-quantitation,
and unsupervised principal component analysis (PCA). GLS-Finder was
successfully applied to identify intact glucosinolates in 49 commonly
consumed Brassica vegetable samples
in the United States. It is believed that this work introduces a new
way of fast data processing and interpretation for qualitative and
quantitative analyses of glucosinolates, where great efficacy was
improved in comparison to identification manually.