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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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 forensicdb@rti.org or 1-866-252-8415

Questions regarding ACD/Labs software please contact me at Scott@acdlabs.com or 1-800-304-3988 x229