title: GLS-Finder: A Platform for Fast Profiling of Glucosinolates in Brassica Vegetables.
abstract: 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/MS(n)). 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.
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture , Beltsville, Maryland 20705, United States.
authors.forename: Jianghao
authors.initials: J
authors.lastname: Sun
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture , Beltsville, Maryland 20705, United States.
authors.forename: Mengliang
authors.initials: M
authors.lastname: Zhang
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture , Beltsville, Maryland 20705, United States.
authors.forename: Pei
authors.initials: P
authors.lastname: Chen
mesh_terms: D001937:Brassica / Q000737:chemistry* / Q000145:classification; D002851:Chromatography, High Pressure Liquid; D005961:Glucosinolates / Q000032:analysis*; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization; D014675:Vegetables / Q000737:chemistry* / Q000145:classification
chemical_list: D005961:Glucosinolates
keywords: Brassica; GLS-Finder; UHPLC−HRAM/MSn; glucosinolates; vegetables