MassyTools

MassyTools processes targeted high-throughput MALDI-TOF-MS data to calibrate spectra, extract signals for predefined N-linked glycans and glycopeptides, compute quality-control metrics, and perform targeted relative quantitation.

Key Features:

• Modular design: Structured in modules to support user-defined glycan and glycopeptide compositions for flexible analysis.
• Data calibration and extraction: Performs internal calibration of MALDI-TOF-MS spectra and extracts signals for predefined N-linked glycans and glycopeptides, with internal calibration yielding approximately 2-fold lower ppm error compared to flexAnalysis.
• Quality control calculations: Computes relative areas after background subtraction, isotopic pattern–based quality scores, spectral quality scores, and signal-to-noise ratios for each feature.
• Relative quantitation: Enables targeted relative quantitation with precision similar to flexAnalysis for main glycans (~6% RSD) and 2- to 5-fold lower RSDs for low-abundant analytes.
• Feature curation: Applies computed quality criteria to curate features and retain high-quality measurements for downstream analysis.

Scientific Applications:

• Glycosylation and glycomics studies: Processing high-throughput MALDI-TOF-MS datasets for N-linked glycosylation analysis, structural profiling of glycans and glycopeptides, and quantitative comparison across samples.

Methodology:

Internal calibration of MALDI-TOF-MS spectra; extraction of signals based on predefined glycan and glycopeptide compositions; background subtraction and computation of relative areas; calculation of isotopic pattern–based quality scores, spectral quality scores, and signal-to-noise ratios; targeted relative quantitation and feature curation using computed quality criteria.