Demo of Online Database Resources for the Identification of Novel and Emerging Drugs Peter R. Stout, PhD
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1 Demo of Online Database Resources for the Identification of Novel and Emerging Drugs Peter R. Stout, PhD 1
2 Forensic Technology Center of Excellence
3 Commercial Disclaimer CAUTION: THIS PRESENTATION MENTIONS COMMERCIAL NAMES
4 Overview Outline Overview of existing databases and resources 4
5 Cayman Chemical Library EI-MS spectra of their forensic related compounds Over 280 synthetic cannabinoids including parent compounds, isomers and metabolites Over 200 emerging drug compounds of different classes Free download in NIST and Agilent ChemStation formats Frequently updated Each version includes a change log 5
6 Forendex Reference site of emerging compounds Over 300 compounds with FITR and EI-MS spectra as PDF files from various contributors Links to other databases, references, and vendors Name search Structure properties Active forum 6
7 Forensic Drug Review Collaboration between Cayman Chemical and SAFS PDF of verified compounds from various contributors Includes NMR, EI-MS, and FTIR Review and Editorial Committee Submission Process 7
8 SWGDRUG Mass Spectral Library and Drug Monographs Freely downloadable in several formats Approximately 1,835 spectra of parent compounds, metabolites, and derivatized compounds from various contributors No replicate spectra Drug monographs peer reviewed data NMR FTIR EI-MS 8
9 AAFS Mass Spectral Library EI-MS data freely downloadable in Agilent ChemStation or other platform as requested Over 2,800 spectra of pure compounds, metabolites and breakdown products Includes replicate spectra Spectra verified against independent library 9
10 Designer Drugs Online 2012 Freely available EI-MS data Not downloadable Merged with commercial Mass Spectra of Designer Drugs database yearly Searchable by name, fragment and relative intensity sent to registered users with newly emerged drugs Reviewed and given a computerized Quality Index Molecular Index of Cannabimimetics 10
11 Provided by NMS Labs Designer Drug Trends Online resource for a variety of sectors including scientists, police officers, and policy makers Links to research, state-by-state policy and webinars 11
12 Free, Web-accessible and searchable database ForensicDB Over 3,200 records that include one or more instrumental techniques FTIR, EI-MS, DART-TOF, and ESI-QTOF spectra from various contributors Replicate spectra Peer review process Frequent updates Download single records as JACAMP files 12
13 ForensicDB: Database Structure Complete Record RECORD Spectral Method: EI-MS Data reduction: Averaged and Background Subtracted Software method Full scan Scan range: m/z Sample introduction: SPME-HS Calibration: PFTBA Instrument type: quad Chromatography type: GC Model: Nicolet 6700 Spectral resolution: 4 cm -1 Sampling method: ATR, diamond single bounce Make and model of accessory: OMNIC Smart Orbit Number of scans co-added:32 Method and software used in data processing: OMNIC 7.3 Spectral Method: DART-TOF Data reduction: averaged and background subtracted Software method function switching Scan range Sample introduction: wanding O1 Voltage: 30 [Spectrum] Gas type: He [Spectrum] Gas flow: 2.5 [Spectrum] DART Temp: 275 o C 13
14 Database Search Capabilities Structure Search Spectrum Similarity Metadata 14
15 ForensicDB: Agilent ChemStation Developed macros and applications for Agilent Chemstation Downloadable from database homepage Allows creation of a JACAMP Search ForensicDB directly from Agilent Chemstation 15
16 Developed a Web-portal Allows the community to submit spectral data ForensicDB: Web-portal Includes submission for EI-MS, DART-TOF, FTIR and other spectral methods Users fill out record information Users fill out instrumental parameters 16
17 NIST Chemistry WebBook Wiley Registry of Mass Spectral Data Mass Spectra of Designer Drugs Other Database Resources MS and GC data of Drugs Poisons, Pesticides, Pollutants, and Their Metabolites Wiley Registry of Tandem MS Data NIST/EPA/NIH Mass Spectral Library Instrumental Data for Drug Analysis 17
18 THANK YOU AND CONTACT INFO
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