S74 REFTPS: Literature-Derived Chemical Transformation Products and Reactions

The NORMAN Suspect List Exchange hosts this collection of transformation products and reactions from scientific literature. It serves as a curated entry point for contributing to the NORMAN SLE, SusDat, and PubChem Transformations section. The dataset includes specific additions such as PFAS transformation products, antibiotic TPs, and structures from contributors like Parviel Chirsir and Emma Schymanski.

Use Cases

• Identifying potential transformation products of environmental contaminants based on documented reaction pathways.
• Supporting suspect screening in mass spectrometry by providing reference structures and annotations like InChIKeys and MS/MS data.
• Contributing new literature-derived reactions and products to centralized repositories like PubChem and the NORMAN SLE.
• Studying the environmental fate of specific chemical classes such as per- and polyfluoroalkyl substances (PFAS) or benzothiazoles.

Strengths

• Cross-platform presence on PapersWithCode and association with the established NORMAN Suspect List Exchange indicates community importance and utility.
• Detailed version history shows iterative addition of specific chemical classes (e.g., PFAS TPs, antibiotic TPs, HMMM TPs) and data types (MS/MS, NMR, structures).
• Includes annotations such as PubChem Compound IDs (CIDs), InChIKeys, and references, which aid in chemical identification and linking to external databases.

Limitations

• Key metadata such as row count, file size, specific column names, and last updated date are not provided across any source, limiting assessment of scale and freshness.
• The dataset is described as 'work in progress', suggesting it may be incomplete or subject to significant changes.
• Relies on contributions from multiple individuals, which may introduce inconsistencies in data formatting or annotation completeness.

Provenance

Source

NORMAN Suspect List Exchange (list S74), with contributions from researchers like Emma Schymanski (University of Luxembourg), Parviel Chirsir, and others.

Collection Method

Curated compilation of transformation products and reactions documented in the scientific literature.