DA_2DCHROM - a data alignment tool for applications on real GC × GC-TOF samples.

ABSTRACT: Comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC × GC-MS) has great potential for analyses of complicated mixtures and sample matrices, due to its separation power and possible high resolution. The second component of the measurement results, the mass spectra, is reproducible. However, the reproducibility of two-dimensional chromatography is affected by many factors and makes the evaluation of long-term experiments or cross-laboratory collaborations complicated. This paper presents a new open-source data alignment tool to tackle the problem of retention time shifts - with 5 different algorithms implemented: BiPACE 2D, DISCO, MSort, PAM, and TNT-DA, along with Pearson's correlation and dot product as optional methods for mass spectra comparison. The implem

SUBMITTER: Ladislavova N 

PROVIDER: S-EPMC10149467 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature