DeltaSoft’s ChemCart Next Generation Access to Research Data ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007
Mar 26, 2015
DeltaSoft’s ChemCart
Next Generation Access to Research Data
ChemAxon User Group MeetingBudapest, HungaryJune 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
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)
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…”)
View Results (Form/Structure Navigator)
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
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
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
www.deltasoftinc.com