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Results and Status of an Ongoing Forensic Cheminformatic, Spectral Database

NCJ Number
237182
Date Published
Author(s)
Peter Stout, Katherine Moore, Cynthia Lewallen, Nichole Bynum, Jeri Ropero-Miller
Annotation
After modifications of its original goal, the grantee and the U.S. Justice Department’s National Institute of Justice (grantor) agreed that this project’s goal would be to develop a no-cost, community-driven, peer-reviewed, Web-accessible database of multiple spectral technologies.
Abstract
Such cheminformatic databases are used in searching for unknown substances that produced known spectra. The intention of the current project was to include in the database electron ionization, time-of-flight direct analysis real time (DART-TOF), Fournier transform infrared spectroscopy (FTIR) spectra, and any other platforms and configurations relevant to forensic laboratories. A stable implementation of the database and Web access utilities has been achieved, and active promotion to the community of users is currently underway. The database includes 2,922 total records that represent approximately 5,427 spectra. The types of instrumental data represented are accurate mass, nominal mass, FTIR, and chromatographic data. Types of compounds submitted to ForensicDB include JWH cannabimimetic compounds; herbal Spice products; drug standards; pharmaceutical preparations; thin layer chromatography (TLC)-separated pharmaceutical preparations; chemical compounds; nylon fibers; and smokeless powders. The project has resulted in an expanded database tool that benefits a much wider range of forensic chemistry and toxicology. The database now provides a publicly available platform with minimal use requirements of the end user for the searching and use of spectral records. The forensic community’s use of the database has consistently increased during the project period. The project’s completion involved three phases. The first phase involved determining database organization, management, and capabilities. The second phase was to populate the database with spectra. The third phase consisted of evaluating database efficiency. 6 tables, 10 figures, 21 references, and a PowerPoint presentation entitled, "A Web-Accessible Spectral Database for Shared Utilization by Forensic Laboratories”
Date Created: February 1, 2012