Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis.

ABSTRACT: Mass-Suite (MSS) is a Python-based, open-source software package designed to analyze high-resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) data, particularly for water quality assessment and other environmental applications. MSS provides flexible, user-defined workflows for HRMS data processing and analysis, including both basic functions (e.g., feature extraction, data reduction, feature annotation, data visualization, and statistical analyses) and advanced exploratory data mining and predictive modeling capabilities that are not provided by currently available open-source software (e.g., unsupervised clustering analyses, a machine learning-based source tracking and apportionment tool). As a key advance, most core MSS functions are supported by machine learning algori

SUBMITTER: Hu X 

PROVIDER: S-EPMC10517472 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature