TY - JOUR

T1 - Scalable Analysis of Untargeted LC-HRMS Data by Means of SQL Database Archiving

AU - Mardal, Marie

AU - Dalsgaard, Petur W.

AU - Rasmussen, Brian S.

AU - Linnet, Kristian

AU - Mollerup, Christian B.

N1 - Funding Information: M.M. acknowledges the Norwegian Research Council (#312267).

PY - 2023

Y1 - 2023

N2 - 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 layers. Long-term monitoring of system performance, retrospective data analysis for new targets, and identification of alternative analytical targets for poorly ionized analytes are examples of ScreenDB applications. These examples demonstrate that ScreenDB makes a significant improvement to forensic services and that the concept has potential for broad applications for all large-scale biomonitoring projects that rely on untargeted LC-HRMS data.

AB - 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 layers. Long-term monitoring of system performance, retrospective data analysis for new targets, and identification of alternative analytical targets for poorly ionized analytes are examples of ScreenDB applications. These examples demonstrate that ScreenDB makes a significant improvement to forensic services and that the concept has potential for broad applications for all large-scale biomonitoring projects that rely on untargeted LC-HRMS data.

U2 - 10.1021/acs.analchem.2c03769

DO - 10.1021/acs.analchem.2c03769

M3 - Journal article

C2 - 36802528

AN - SCOPUS:85148771123

VL - 95

SP - 4592

EP - 4596

JO - Industrial And Engineering Chemistry Analytical Edition

JF - Industrial And Engineering Chemistry Analytical Edition

SN - 0003-2700

IS - 10

ER -