Alignstein: Optimal transport for improved LC-MS retention time alignment.

ABSTRACT:

Background

Reproducibility of liquid chromatography separation is limited by retention time drift. As a result, measured signals lack correspondence over replicates of the liquid chromatography-mass spectrometry (LC-MS) experiments. Correction of these errors is named retention time alignment and needs to be performed before further quantitative analysis. Despite the availability of numerous alignment algorithms, their accuracy is limited (e.g., for retention time drift that swaps analytes' elution order).

Results

We present the Alignstein, an algorithm for LC-MS retention time alignment. It correctly finds correspondence even for swapped signals. To achieve this, we implemented the generalization of the Wasserstein distance to compare multidimensional features without any r

SUBMITTER: Skoraczynski G 

PROVIDER: S-EPMC9633278 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature