Ontology highlight
ABSTRACT:
SUBMITTER: Liigand J
PROVIDER: S-EPMC7118164 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Liigand Jaanus J Wang Tingting T Kellogg Joshua J Smedsgaard Jørn J Cech Nadja N Kruve Anneli A
Scientific reports 20200402 1
Non-targeted and suspect analyses with liquid chromatography/electrospray/high-resolution mass spectrometry (LC/ESI/HRMS) are gaining importance as they enable identification of hundreds or even thousands of compounds in a single sample. Here, we present an approach to address the challenge to quantify compounds identified from LC/HRMS data without authentic standards. The approach uses random forest regression to predict the response of the compounds in ESI/HRMS with a mean error of 2.2 and 2.0 ...[more]