Simultaneous Screening of 733 Pesticide Residues in Fruits and Vegetables by a GC/LC-Q-TOFMS Combination Technique

In this paper,we report the construction of two accurate mass databases and the development of a combination detection method that simultaneously screens for 733 pesticide and chemical contaminant multi-residues via high-throughput liquid chromatography(LC)-and gas chromatography(GC)-quadru pole-time-of-flight mass spectrometry(Q-TOFMS).This work demonstrates that electronic mass spectral standards may replace chemical-source standard materials as references through one sample preparation and the combination of GC/LC-Q-TOFMS screening.This cutting-edge technique has also replaced multiresidue determination using targeted detection with non-targeted screening.The pesticide residue types,sensitivity,recovery,and reproducibility of this combination technique are evaluated in eight fruit and vegetable matrices.This technique shows three advantages:①In comparison with the discovery capability of a single technique,the combination technique shows an improvement of 51.1%(GC-QTOFMS)and 39.6%(LC-Q-TOFMS),respectively;②the combination technique can satisfy a screening limit lower than 10μg·kg^-1 and meet the requirements of“uniform standards,”although some of the pesticide residues could be optimized to further improve screening sensitivity;③over 488 pesticides with recoveries between 60%-120%and relative standard deviation(RSD)<20%at a spiked level of 10μg·kg^-1 were detected with the combination technique in eight different matrices.From 2012 to 2017,this combination technique was applied in an investigation to screen pesticide residues from 1384 sampling locations for 38138 batched samples covering 18 categories and 134 types of fruits and vegetables obtained from across the mainland of China.After statistical analysis,533 pesticides in 115891 determinations were detected,and the regularity of pesticides in the fruits and vegetables sold on the Chinese market was shown.

YPED: An Integrated Bioinformatics Suite and Database for Mass Spectrometry-based Proteomics Research

We report a significantly-enhanced bioinformatics suite and database for proteomics research called Yale Protein Expression Database（YPED） that is used by investigators at more than 300 institutions worldwide. YPED meets the data management, archival, and analysis needs of a high-throughput mass spectrometry-based proteomics research ranging from a singlelaboratory, group of laboratories within and beyond an institution, to the entire proteomics community. The current version is a significant improvement over the first version in that it contains new modules for liquid chromatography–tandem mass spectrometry（LC–MS/MS） database search results, label and label-free quantitative proteomic analysis, and several scoring outputs for phosphopeptide site localization. In addition, we have added both peptide and protein comparative analysis tools to enable pairwise analysis of distinct peptides/proteins in each sample and of overlapping peptides/proteins between all samples in multiple datasets. We have also implemented a targeted proteomics module for automated multiple reaction monitoring（MRM）/selective reaction monitoring（SRM） assay development. We have linked YPED＇s database search results and both label-based and label-free fold-change analysis to the Skyline Panorama repository for online spectra visualization. In addition, we have built enhanced functionality to curate peptide identifications into an MS/MS peptide spectral library for all of our protein database search identification results.