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DeltaSoft’s ChemCart
Next Generation Access to Research Data
ChemAxon User Group MeetingBudapest, HungaryJune 13-14, 2007
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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
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Dynamic web forms interface to research information, including structures/reactions, data, images, documents & files
ChemCart
ChemCart Server
Text, Numeric, ImagesDocuments, Files
Chemistry Cartridge(molecules & reactions)
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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
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Create a Form Use Default
or create user-defined
Boxes, Tables, Labels, Buttons
Sheets Export /
Import forms Fields added
to database are automatically available
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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…”)
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View Results (Form/Structure Navigator)
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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
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ChemCart “Objects” Objects are stored in Oracle database Save, Manage, Share
Forms Lists Queries Sorts Print Layouts Element Properties Field Selections
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Export Files & Generate Reports Export
CSV SDF RDF XDF Accord/Excel ISIS/Excel
Copy / Paste ‘live data’ images
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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
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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
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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
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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
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ChemCart Integrations & API Integrations
Accord/Excel and ISIS/Excel
IBM WebSphere II InforSense SciTegic Spotfire
API Buttons Custom workflows Integrations
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ChemCart Informatics Solution
SampleInventory
ELN
ReagentInventory
BiologicalData
StructureActivity
CustomApps
FutureApps
Oracle & Data Cartridge
Bio TestResults
ReactionSynthesis
ReagentInventory
SampleInventory
AvailableChemicals
SpectraAssay
ProtocolsCompoundStructures
Web ServedApplications Compound
Reg
Middle Tier ChemCart Server
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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
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Contact Us
Yvonne C. Shimshock, Ph.D.Director of Business Development
www.deltasoftinc.com