RIAssigner

RIAssigner computes retention indices for GC-MS data by integrating experimental and theoretical data to assign retention indices to chromatographic peaks.

Key Features:

• Data Input/Output: Supports .msp, .csv, and .tsv file formats.
• Retention Index Computation: Uses a novel algorithm that integrates experimental and theoretical data to compute retention indices for GC-MS peaks.
• Chromatographic Peak Processing: Processes chromatographic peaks with Python-based algorithms.

Scientific Applications:

• Retention index assignment: Assigns retention indices to chromatographic peaks in GC-MS datasets.
• Data-format interoperability: Enables processing of GC-MS data provided in .msp, .csv, and .tsv formats.

Methodology:

Computes retention indices using a novel algorithm that integrates experimental and theoretical data and processes chromatographic peaks with Python-based algorithms.