Scalable Analysis of Untargeted LC-HRMS Data by Means of SQL Database Archiving.

ABSTRACT: Liquid chromatography-high-resolution mass spectrometry (LC-HRMS) is widely used to detect chemicals with a broad range of physiochemical properties in complex biological samples. However, the current data analysis strategies are not sufficiently scalable because of data complexity and amplitude. In this article, we report a novel data analysis strategy for HRMS data founded on structured query language database archiving. A database called ScreenDB was populated with parsed untargeted LC-HRMS data after peak deconvolution from forensic drug screening data. The data were acquired using the same analytical method over 8 years. ScreenDB currently holds data from around 40,000 data files, including forensic cases and quality control samples that can be readily sliced and diced across data lay

SUBMITTER: Mardal M 

PROVIDER: S-EPMC10018448 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature