MassSpecAPI

MassSpecAPI queries ChemSpider to identify known unknown compounds from accurate mass spectrometry data, enabling compound annotation across commercial, environmental, forensic, and natural product samples.

Key Features:

• Database Integration: MassSpecAPI utilizes the ChemSpider database containing over 26 million entries to match accurate mass spectrometry data to known compounds.
• Search Methodologies: Supports elemental composition searches (preferred for lower molecular weights up to approximately 600 Da) and monoisotopic mass searches (for compounds exceeding 600 Da) to accommodate varying molecular weights.
• Result Refinement: Sorts and prioritizes candidate compounds by descending number of ChemSpider references to surface well-documented entries.

Scientific Applications:

• Commercial Analysis: Identifying known compounds in products for integrity and regulatory assessment.
• Environmental Studies: Detecting and annotating pollutants and naturally occurring substances in ecosystems using mass spectrometry data.
• Forensic Investigations: Matching unknown substances to known entries for criminal and toxicological analyses.
• Natural Product Research: Characterizing compounds derived from biological sources by matching mass-based queries to ChemSpider entries.

Methodology:

Queries ChemSpider using elemental composition or monoisotopic mass derived from accurate mass spectrometry and ranks candidates by number of references.