How To Add Chemical Abstracts Service Registry Numbers and Structures to Databases via Chemical Names Comparison

Abstract

For the conversion of nonstructural chemical databases to structure databases, a series of algorithms to find the closest match between existing names to names in a reference database are described. On the basis of the best match, new fields such as the Chemical Abstracts Service Registry Number (CASRN) or structures were added to the database.

Information Retrieval and Text Mining Technologies for Chemistry

“…As IUPAC guidelines in practice do allow some variability with respect to how names are constructed, together with existing alternative typographical and spelling variants, several chemical entity aliases can be mapped back to a single structure . Moreover, alternative systematic (CAS and Beilstein-Institut), semisystematic, and trivial nomenclatures, as well as the tremendous number of synonyms (e.g., brand names and database identifiers) pose additional difficulties for text-based searches, which are not surpassed by strategies to normalize nearly identical names. − Still, the normalized chemical names in published literature are not as correct as expectable . Also, chemical trademarks and brand names are commonly annotated in chemical databases, but are not indexed in public patent databases.…”