A Novel Peak-Shape Aware Approach for Mass Alignment in Mass Spectrometry.

ABSTRACT:

Rationale

In mass spectrometry measurements, mass shifts may be inadvertently introduced due to instrumental drift and calibration inaccuracies, potentially compromising the accuracy of subsequent data analysis. This work presents a novel, label-free algorithm to improve relative mass alignment between mass spectra. The warping function is modeled as a natural cubic spline, a suitable model for gradual, nonlinear mass shifts.

Methods

The algorithm is validated on a dataset generated from human glioblastoma multiforme samples using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry imaging (MALDI-TOF MSI) and rapid evaporative ionization mass spectrometry (REIMS), and public datasets generated from MALDI-TOF and desorption electrospray ionization (DE

SUBMITTER: Vanhemel T 

PROVIDER: S-EPMC12665883 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature