mzRAPP: a tool for reliability assessment of data pre-processing in non-targeted metabolomics

Bioinformatics. 2021 Oct 25;37(20):3678-3680. doi: 10.1093/bioinformatics/btab231.

Abstract

Summary: Reliability assessment of automated pre-processing of liquid chromatography-high resolution mass spectrometry data presents a significant challenge. Here, we present a tool named mzRAPP, which generates and validates a benchmark from user-supplied information and later utilizes it for reliability assessment of data pre-processing. As a result, mzRAPP produces several performance metrics for different steps of the pre-processing workflow, supporting five of the most commonly used pre-processing tools.

Availability and implementation: mzRAPP is implemented in R and can be downloaded from GitHub under GNU GPL v.3.0 licence. Extensive documentation, background and examples are available at (https://github.com/YasinEl/mzRAPP).

Supplementary information: Supplementary data are available at Bioinformatics online.