MRMPro

MRMPro streamlines manual calibration and inspection of multiple reaction monitoring (MRM) mass spectrometry data to support accurate quantitative analysis.

Key Features:

• Format support: Handles data from major mass spectrometer vendors and file formats including wiff, raw, and mzML.
• Data compression algorithm: Reduces file size by over 60% compared to vendor formats and more than 80% relative to mzML, improving retrieval speed and reducing bandwidth usage.
• Retention time drift estimation: Uses chromatogram similarity to calculate retention time shifts.
• Peak alignment and EIC grouping: Applies calculated retention time shifts for peak alignment and automatic extraction ion chromatogram (EIC) grouping.
• Manual calibration support: Facilitates manual inspection and calibration in MRM workflows where peak picking algorithms are limited.

Scientific Applications:

• Quantitative MRM proteomics: Supports manual calibration and accurate quantification in targeted MRM assays.
• Retention time correction in targeted MS: Enables drift estimation and alignment for improved comparability across runs.
• Large-scale MRM dataset processing: Reduces storage and data-transfer requirements for high-throughput quantitative omics studies.

Methodology:

Supports wiff, raw, and mzML inputs; applies a data compression algorithm yielding >60% and >80% size reductions versus vendor formats and mzML respectively; computes retention time shifts via chromatogram similarity and applies those shifts for peak alignment and automatic EIC grouping.