Akademska digitalna zbirka SLovenije - logo
ALL libraries (COBIB.SI union bibliographic/catalogue database)
  • 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
    Lennon, Sarah ...
    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
    Source: TrAC. Trends in analytical chemistry. - ISSN 0165-9936 (Vol. 174, Art. 117674, 2024, 13 str.)
    Type of material - article, component part
    Publish date - 2024
    Language - english
    COBISS.SI-ID - 192162819
    DOI

Shelf entry