Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis

Sammanfattning

Non-targeted and suspect screening analysis using liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) holds great promise to comprehensively characterize complex chemical mixtures. Data preprocessing is a crucial part of the process, however, some limitations are observed: (i) peak-picking and feature extraction might be incomplete, especially for low abundant compounds, and (ii) limited reproducibility has been observed between laboratories and software for detected features and their relative quantification. We first conducted a critical review of existing solutions that could improve the reproducibility of preprocessing for LC-HRMS. Solutions include providing repositories and reporting guidelines, open and modular processing workflows, public benchmark datasets, tools to optimize the data preprocessing and to filter out false positive detections. We then propose harmonized quality assurance/quality control guidelines that would allow to assess the sensitivity of feature detection, reproducibility, integration accuracy, precision, accuracy, and consistency of data preprocessing for human biomonitoring, food and environmental communities.

Nyckelord

High-resolution mass spectrometry; Exposomics; Metabolomics; Non-targeted analysis; Suspect screening analysis; Data preprocessing; Contaminants of emerging concern; Chemical exposome; Harmonized QA/QC

Publicerad i

Trends in Analytical Chemistry
2024, volym: 174, artikelnummer: 117674
Utgivare: ELSEVIER SCI LTD

SLU författare

• Ahrens, Lutz

  • Institutionen för vatten och miljö, Sveriges lantbruksuniversitet
    

UKÄ forskningsämne

Analytisk kemi

Publikationens identifierare

• DOI: https://doi.org/10.1016/j.trac.2024.117674

Permanent länk till denna sida (URI)

https://res.slu.se/id/publ/130194