Overview of a Public Web-accessible ChemInformatics ... · PDF fileaccessible cheminformatics...
Transcript of Overview of a Public Web-accessible ChemInformatics ... · PDF fileaccessible cheminformatics...
Overview of a public web-Overview of a public webaccessible cheminformatics
database for shared utilization database for shared utilization by forensic laboratories
Scott MacDonaldAdvanced Chemistry Development, Inc., (ACD/Labs)
WebWeb--accessible accessible h i f ti d t bh i f ti d t bcheminformatics databasecheminformatics database
• Overview of the public web-accessible Overview of the public, web-accessible cheminformatics database
–www.forensicdb.org
WebWeb--accessible accessible h i f ti d t bh i f ti d t bcheminformatics databasecheminformatics database
• Two goals of this presentation:Two goals of this presentation:
◦ Encourage you to try www forensicdb orgwww.forensicdb.org
◦ Encourage you to submit reference spectra
Creation of webCreation of web--accessible accessible d t b B k dd t b B k ddatabase: Backgrounddatabase: Background
• JEOL DART AccuTOF could be a very valuable JEOL DART AccuTOF could be a very valuable technique in the forensic community because of the lack of sample preparationthe lack of sample preparation
• Disliked the DART softwareN f A• No widely used database of DART data currently exists(DART = Direct Analysis in RealTime))
Creation of webCreation of web--accessible accessible d t b B k dd t b B k ddatabase: Backgrounddatabase: Background
• Received funding from the US NIJ to make a Received funding from the US NIJ to make a DART database
–ACD/Labs chosen to provide the application–ACD/Labs chosen to provide the application
• Expanded proposal to cover any forensically i t t l ti l d t (EI MS FT IR R important analytical data (EI-MS, FT-IR, Raman, etc.) with supplementary information◦ Web accessible, searchable by spectrum,
chromatogram, structure, and text
Creation of webCreation of web--accessible accessible d t b B k dd t b B k ddatabase: Backgrounddatabase: Background
• Use of databases is nothing new in forensic Use of databases is nothing new in forensic work
• The database is onl as al able as its contents• The database is only as valuable as its contents• Garbage in = Garbage out• Task 1) Ensure the quality of submitted data
Peer review processPeer review processPeer review processPeer review process
• System to maintain the fidelity of the data
• Designated Curator(s)• Designated Curator(s)
• Select group of Reviewers
Submitter Curator
• Multiple contributors
• Automatic or manual bli hi f dpublishing of data
Current ContentCurrent ContentCurrent ContentCurrent Content
• 2 400 EI American Academy of Forensic 2,400 EI American Academy of Forensic Sciences MS database
– Chemical structures common names IUPAC – Chemical structures, common names, IUPAC names, physicochemical properties, M*, [M+H]+, and more
• 224 compound records for DART data at one to four voltagesto four voltages
– 20, 30, 60, 90
Investigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.org
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Investigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.org
Investigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.org
Investigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.orgInvestigating Forensicdb.org
Future ContentFuture ContentFuture ContentFuture Content
• Ink and dye DART data from the US Secret Ink and dye DART data from the US Secret Service collected by AMES National LaboratoryLaboratory
• Possibly smokeless powder dataf• Introduction of a web submission system
AcknowledgementsAcknowledgementsAcknowledgementsAcknowledgements
• Jeri D. Ropero-Miller, Peter R. Stout, John M. Mitchell, and Michael R. Baylor-RTI International
• Katherine Moore – Virginia Commonwealth University• Robert Steiner – Virginia Department of Forensic Science
Forensic website: www.forensicdb.org
Questions regarding Forensicdb please contact either [email protected] or 1-866-252-8415
Questions regarding ACD/Labs software please contact me at [email protected] or 1-800-304-3988 x229