MsPHep

MsPHep streamlines structural analysis and quality control of low molecular weight heparins (LMWHs) from liquid chromatography–tandem mass spectrometry (LC-MS) data.

Key Features:

• LC-MS data processing: Processes liquid chromatography–tandem mass spectrometry (LC-MS) data for analysis of LMWHs.
• HepQual: Annotates specific LMWH compounds and their isotopic distributions directly from mass spectra.
• HepQuant: Performs automatic quantification of LMWH compositions without requiring prior knowledge or database generation.
• Chromatographic compatibility: Supports diverse LMWH types and multiple chromatographic separation techniques coupled to mass spectrometry.
• Benchmarking: Validated on various LMWH samples and chromatographic methods and reported to have advantages over tools such as GlycReSoft.

Scientific Applications:

• Structural characterization: Annotation and characterization of complex and heterogeneous glycan chains in LMWHs from LC-MS spectra.
• Quality control: Quantitative composition analysis for LMWH manufacturing QC and batch validation.
• Research on safety and efficacy: Provides structural and quantitative data to support studies of LMWH safety and efficacy.

Methodology:

Computational analysis of LC-MS mass spectra including compound annotation and isotopic distribution assignment (HepQual) and automatic composition quantification without prior database generation (HepQuant).