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DeltaSoft’s ChemCart. Next Generation Access to Research Data. ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007. DeltaSoft, Inc. Celebrating over 10 years (1996-2007) Specialize in R&D Informatics Commercial software applications ChemCart web interface to research data
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DeltaSoft’s ChemCart Next Generation Access to Research Data ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007
DeltaSoft, Inc. • Celebrating over 10 years (1996-2007) • Specialize in R&D Informatics • Commercial software applications • ChemCart • web interface to research data • Compound Registration, Reagent & Sample Inventory, Electronic Laboratory Notebook, Biological Data • Services • Strategic Planning • Custom Application Design & Development • System Integration • Cheminformatics Software / Database Support
ChemCart Dynamic web forms interface to research information, including structures/reactions, data, images, documents & files ChemCart Server Chemistry Cartridge (molecules & reactions) Text, Numeric, Images Documents, Files
ChemCart – ‘Next Generation’ • Configurable forms interface • Structures / Reactions, Data, Images, Documents & Files • Web-based, no client install • Multi-tier • Accesses chemistry data cartridge databases • ChemAxon, Accelrys, CambridgeSoft, Daylight, MDL • Utilizes any chemical sketcher / renderer • Marvin, ISIS/Draw, MDL Draw, ChemDraw, ChimePro • Link to multiple Oracle databases, any data model • Use Out-of-the-Box Applications or for Rapid Application Development
Create a Form • Use Default or create user-defined • Boxes, Tables, Labels, Buttons • Sheets • Export / Import forms • Fields added to database are automatically available
Query Database • Query tools • Form • Query Builder • SQL Editor • Query structure… • JChem: substructure, exact, similarity, dissimilarity, perfect, is in, exact fragment, fingerprint, compare, compare/SMARTS • …and/or any data, including multiple databases, simultaneously • Open multiple forms, run multiple queries, generate multiple hitlists • View progress of search (“1 of at least…”)
Manipulate Hit Lists • Add Items • Cherry-picking / Tagging • Within form or structure navigator • Perform Boolean Operations • AND, OR, NOT, XOR • Import / Export • Save, Manage, Share • Owner • Role • Everyone
ChemCart “Objects” • Objects are stored in Oracle database • Save, Manage, Share • Forms • Lists • Queries • Sorts • Print Layouts • Element Properties • Field Selections
Export Files & Generate Reports • Export • CSV • SDF • RDF • XDF • Accord/Excel • ISIS/Excel • Copy / Paste • ‘live data’ • images
Update • Update single record via Form • Update multiple via Batch • File mapper • CSV • SDF • RDF • Binary data (e.g. documents, images) • Set duplicate match options • Used in Registration, ELN, Inventory
ChemCart Registration • Compound, Lot, Sample • Duplicate structure checking • Set required / optional fields • Use picklists for controlled vocabulary • Single or batch • Sample Inventory • Track sample location • Basic sample request • Biological Data • Associate test results with registered samples • Single or batch
ChemCart Electronic Lab Notebook • Record experiments • Reaction, reagents, products, • Text, images, documents & files • Auto calculations • limiting reagent • mmol, vol, theo yield, % yield • Quick Pick reagents or text • Duplicate pages • Lock experiment & audit changes • Print notebook pages • Query own ELN or all • Link to Registration, Inventory
ChemCart Reagent Inventory • “One stop shop” for Commercial and In-house reagent sourcing • Vendor, pricing, supplier info • Location, amount, barcode info • Compound & bottle categories • Health & Safety • Shopping Cart • Internal • Supplier • Track bottle history from cradle to grave • Link to Purchasing
ChemCart Integrations & API • Integrations • Accord/Excel and ISIS/Excel • IBM WebSphere II • InforSense • SciTegic • Spotfire • API • Buttons • Custom workflows • Integrations
Sample Inventory Reagent Inventory Structure Activity Future Apps Web Served Applications Compound Reg ELN Biological Data Custom Apps ChemCart Server Middle Tier Compound Structures Sample Inventory Reaction Synthesis Bio Test Results Available Chemicals Reagent Inventory Spectra Assay Protocols Oracle & Data Cartridge ChemCart Informatics Solution
ChemCart Summary • Web-based, configurable forms interface • Benefit to Scientist • Provides easy access to data necessary for decision making • Enhances communication & collaboration by use of sharable objects (forms, searches, hit lists, etc.) • Facilitates acceptance by integration with scientist-familiar chemical sketchers/renderers, search engines • Benefit to IT • Reduces deployment & maintenance overhead • Provides Rapid Application Development capabilities that do not require programming • Integrates with corporate standards (chemistry cartridge, sketcher/renderer, platform) • Integrates with best-of-breed 3rd party software for analysis and data integration • Provides API for customer-specific workflow implementation
Contact Us Yvonne C. Shimshock, Ph.D. Director of Business Development yvonne@deltasoftinc.com www.deltasoftinc.com