MSMetaEnhancer

MSMetaEnhancer enhances metadata in mass spectral library files by providing a Python-based framework to augment chemical and structural identifiers such as SMILES, InChI, and CAS to support chemical identification from mass spectrometry.

Key Features:

• Metadata Enrichment: Augments existing records by adding missing metadata fields including SMILES strings, InChI codes, and CAS numbers.
• Data Input/Output: Uses the matchms library (Huber et al., 2020) to handle import/export and supports the open, text-based .mspformat.
• External Database Integration: Queries multiple external databases and services including Chemical Identifier Resolver (CIR), Chemical Translation Service (CTS) (Wohlgemuth et al., 2010), ChemIDplus (Tomasulo, 2002), Integrated Database for Small Molecules (IDSM) (Galgonek & Vondrášek, 2021), PubChem (Kim et al., 2021), and BridgeDb (van Iersel et al., 2010).
• Identifier Computation: Computes identifiers directly from existing metadata such as calculating molecular weight from SMILES strings.

Scientific Applications:

• Spectral library curation: Enriches mass spectral libraries with missing chemical identifiers to improve the completeness of reference records.
• Mass spectrometry chemical identification: Supports improved accuracy and reliability of chemical identification workflows by supplying augmented identifiers and computed properties.

Methodology:

Uses matchms for .mspformat input/output, queries CIR, CTS (Wohlgemuth et al., 2010), ChemIDplus (Tomasulo, 2002), IDSM (Galgonek & Vondrášek, 2021), PubChem (Kim et al., 2021), and BridgeDb (van Iersel et al., 2010) for metadata retrieval, and computes identifiers such as molecular weight from SMILES.