Peak Pair Pruner: a post-processing software to MS-DIAL for peak pair validation and ratio quantification of isotopic labeling LC-MS(/MS) data.

ABSTRACT:

Motivation

Isotopic labeling is an essential relative quantification strategy in mass spectrometry-based metabolomics, ideal for studying large cohorts by minimizing common sources of variations in quantitation. MS-DIAL is a free and popular general metabolomics platform that has isotopic labeling data processing capabilities but lacks features provided by other software specialized for isotopic labeling data analysis, such as isotopic pair validation and tabular light-to-heavy peak ratio reporting.

Results

We developed Peak Pair Pruner (PPP), a standalone Python program for post-processing of MS-DIAL alignment matrixes. PPP provides these missing features and innovation including isotopic overlap subtraction based on a light-tagged pool sample as quality control. The MS-DIA

SUBMITTER: Smith RA 

PROVIDER: S-EPMC10074028 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature