Extraction and cleansing of data for a non-targeted analysis of high-resolution mass spectrometry data of wastewater.

ABSTRACT: We provide a workflow to extract unidentified signals from chromatography-high resolution mass spectrometry (LC-HRMS) data of wastewater samples as a pre-step of a non-targeted analysis of dissolved organic matter (DOM). We provide detailed methodology on data processing and cleanup using MS processing software MZmine 2 and an own set of functions in R developed for wastewater analysis. The processing involves signal extraction, linear mass correction, reduction of noise, grouping of isotopologues, molecular formula assignment and merging of replicates. The article contains software settings and reasoning behind the choice of data extraction options. The supplementary information contains a script for the correction of signal masses using internal standards and templates of internal standa

SUBMITTER: Verkh Y 

PROVIDER: S-EPMC6060077 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature