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Expansion of a Cheminformatic Database of Spectral Data for Forensic Chemists and Toxicologists

NCJ Number
Date Published
July 2012
41 pages
Publication Series

This final NIJ (National Institute of Justice) report presents information on efforts to expand the cheminformatic database of spectral data for use by forensic chemists and toxicologists.


Every day, forensic laboratories are faced with the problem of identifying an unknown compound that has been found in a sample substance. Due to several factors, such as limited access to cheminformatic databases, databases with a small or limited number of records or lack of funds to pay for access to private databases, forensic researchers are finding it difficult to identify new designer drugs that are being discovered at an ever increasing rate. This report presents information on efforts to expand ForensicDB capacity for user traffic and database queries, increase participation of associate curators to manage the review of records, and develop software automation to improve management of submitted records. ForensicDB is a cheminformatic database developed at RTI International that is designed to help users "objectively determine their unknown compound by performing a spectral similarity search between their raw data and the spectra of reference standards in the database." The goals of the project were achieved through collaboration with several agencies and organizations including the Virginia Department of Forensic Science, NMS Laboratories, the University of Colorado and the Albany Medical Center Hospital and College, and the Southern Association of Forensic Scientists. This report presents the results of the work to expand the capacity of the database, and improve its management, organization, and functionality, including optimizing record handling and management. Implications for policy and practice are discussed. Figures, tables, and references

Date Published: July 1, 2012