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

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...

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Bibliographic Details
Published in:Analytical chemistry (Washington) 2023-03, Vol.95 (10), p.4592-4596
Main Authors: Mardal, Marie, Dalsgaard, Petur W., Rasmussen, Brian S., Linnet, Kristian, Mollerup, Christian B.
Format: Article
Language:English
Subjects:
Analytical chemistry
Archiving
Biological properties
Biological samples
Biomonitoring
Chemistry
Chromatography, Liquid - methods
Complexity
Data acquisition
Data analysis
Drug screening
Forensic Medicine
Forensic science
Liquid chromatography
Mass spectrometry
Mass Spectrometry - methods
Mass spectroscopy
Physiochemistry
Quality control
Query languages
Retrospective Studies
Structured Query Language-SQL
Target recognition
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Summary: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.
ISSN:0003-2700
1520-6882
1520-6882
DOI:10.1021/acs.analchem.2c03769