A fast region of interest algorithm for efficient data compression and improved peak detection in high-resolution mass spectrometry.

ABSTRACT: Liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) is commonly used for identification of compounds in complex samples due to the high chromatographic and mass spectral resolution provided. In subsequent data processing workflows, it is imperative to preserve this resolution to fully exploit the data. "Region of interest" (ROI) algorithms were introduced as a better alternative to equidistant binning for compressing HRMS data because they better preserve the mass spectral resolution. In this paper, we present a new ROI algorithm that improves on the selection of contiguous m/z traces, amongst others by introducing the concept of chromatographic filter, allows for an automated approach to optimise the admissible mass-to-charge deviation (δ_m/z) and can be

SUBMITTER: Kronik OM 

PROVIDER: S-EPMC12583364 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature