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

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.