rawrr

rawrr: R interface for Thermo Fisher Scientific RAW mass spectrometry data

rawrr provides operating system-independent access to spectral and chromatographic data stored in Thermo Fisher Scientific RAW files by interfacing with vendor APIs and representing spectra and chromatograms as S3 objects in R.

Key Features:

• Comprehensive RAW Data Access: Extracts all spectral and chromatographic data from Thermo Fisher Scientific RAW files.
• RawFileReader Integration: Wraps the Thermo Fisher Scientific RawFileReader .NET assembly to enable programmatic access to advanced vendor-specific data interfaces.
• S3 Object Representation: Encapsulates spectra and chromatograms as S3 objects for direct manipulation within the R environment.
• Cross-Platform Operation: Accesses RAW files independently of operating system constraints via vendor API wrapping.

Scientific Applications:

• Proteomics Data Analysis: Supports low-level access and advanced analysis of raw mass spectrometry data in proteomic studies.
• Mass Spectrometry Data Exploration: Enables detailed exploration and interpretation of spectral and chromatographic data within R-based analytical workflows.

Methodology:

rawrr implements vendor-specific API wrapping of the Thermo Fisher Scientific RawFileReader .NET assembly, following principles established in rawDiag, to provide direct, programmatic access to RAW file contents and convert extracted spectra and chromatograms into structured S3 objects for downstream analysis in R.