PtairMS: real-time processing and analysis of PTR-TOF-MS data for biomarker discovery in exhaled breath.

ABSTRACT: Analysis of Volatile Organic Compounds (VOCs) in exhaled breath by Proton Transfer Reaction Time-of-Flight Mass Spectrometry (PTR-TOF-MS) is of increasing interest for real-time, non-invasive diagnosis, phenotyping and therapeutic drug monitoring in the clinics. However, there is currently a lack of methods and software tools for the processing of PTR-TOF-MS data from cohorts and suited for biomarker discovery studies. We developed a comprehensive suite of algorithms that process raw data from patient acquisitions and generate the table of feature intensities. Notably, we included an innovative 2D peak deconvolution model based on penalized splines signal regression for accurate estimation of the temporal profile and feature quantification, as well as a method to specifically select the VO

SUBMITTER: Roquencourt C 

PROVIDER: S-EPMC8963316 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature