implementation of chemical registration and electronic
TRANSCRIPT
Implementation of Chemical
Registration and Electronic Document
Library at Chemours
Yvonne Shimshock
ChemAxon US UGM Fall 2015
The Chemours Company formed July 2015
World leader in titanium technologies, fluoroproducts, and chemical
solutions, created from the DuPont performance chemicals
businesses
Thousands of employees and 55 manufacturing and laboratory sites,
serving customers in over 130 countries
Key industries include automotive, paints, plastics, electronics,
energy, and telecommunications
Chemours Project Overview DuPont a DeltaSoft customer since 2004
o Competitive bidding process with many vendors
o Chemours chose the DeltaSoft ChemCart platform for its robustness,
flexibility, ease of use, and ability to support large worldwide
environments
o Ability to integrate with ChemAxon components
Portions of data needed to be migrated
o Chemical Information Management System – CIMS
o Electronic Document Library – EDL
Applications needed
o Compound Registration
o Compound Browsing
o Document Submission
o Document Search & Request
o Document Approval
o Thesaurus Maintenance
CIMS Requirements
Replace Biovia components with ChemAxon components
Track Samples and Properties
Set up customized registration interface for new groups on-the-fly
Demonstrate good performance, even with complex structures & FGAC security
Integrate with EDL
Integrate with LDAP
Represent all materials of interest
o Incompletely described substances
o Mixtures
o Cross-linked and Branched Polymers
o Complex Block Co-polymers
o Multi-layer Thin Films
o Composite Polymers
o “Others”
Materials of Interest (1)
co
eu
mon
OH
O
OH
O
monNH
2
NH2
* NH2 eg *
O
OH eg
c
90
wt%
mix
ID: Pyrex
inorg
c
5wt%
1
Na+ O
2-
Na+
c
15wt%
ID: Al2O3 (generic)
*440397F
c
8090wt%
ID: SiO2 (generic)
*444718A
c
515wt%
ID: B2O3
*440875A
cfiller
10
wt%
mix
composite
Composite Polymers
(Glass Reinforced Nylon-6,6)
Materials of Interest (2)
MW=2000
NH2
OO
O NH2O
n
n
n
mol mol
U
U = unknown locant
U
U = unknown locant
39 2molU
U = main locant
2
U
U = main locant
Complex Block Co-Polymers
(Jeffamine® ED-2003)
EDL Requirements
New system
Store, Index, Search (both document content & meta-data)
o Reports
o Research Papers
o Scanned PLNs
Make Requests
Approve Requests and Deliver Document Securely
Manage Thesaurus used for auto-generation of Keyterms
Provide single document storage location, accessible company-wide
Link to CIMS
Integrate with LDAP
Strategy
ChemCart Platform and ChemAxon tools
Install systems on cloud, develop in parallel
Work with users to develop applications
ChemCart Platform Overview
ChemCart Server
Oracle DB
ChemCart CIMS
Cheshire / ISIS PL
ChemCart Server
ChemAxon Standardizer
CIMS Apps
Direct
Cartridge
CIMS Apps
CIMS Server
(Direct)
CIMS Server
(JChem)
ChemCart Server
JChem
CartridgeOracle DB Oracle DB
CIMS Structure Standardization
Identified business rules and replaced proprietary Cheshire code
o Oracle stored procedures that call JChem Standardizer functions
o Integration with the Structure Checker API
o Variety of Standardization and Componentization routines
Standard stuff (nitro groups, …)
Salts (ionic vs covalent)
Validation of data SGroup information
Componentization
o Ability for Registrar to By-Pass
CIMS Novelty Checking
Configurable ChemAxon Structure Match, including components of multi-components
MF search for IDS and “non-routine” compositions (e.g., organometallic)
mix
c
x
ClU
U = unknown locant
c
xO
CIMS DB Configuration & Data Migration
Chemistry Migration
o Generate molfile column in Oracle using Direct function
o JChem Index on molfile column
Business Rule Verification
CIMS –Before and After
Single registrations
Hierarchical bulk
loading, save
mappings
Copy/Paste from
Excel
Flag Registrar
ChemCart EDL
WebCenter Content
ChemCart Server
ChemAxon Doc to Structure
Thesaurus
Admin
Doc
Submission
Doc
Search /Request
Doc
Fulfillment
Text
CartridgeOracle DB
EDL Submission
Required / optional
fields
Drag & drop PDF
and other file types
Controlled
vocabulary picklists
Auto keyterm
generation, user can
modify / suggest
new keyterms for
thesaurus
Link to Thesaurus
Viewer, EDL Search,
CIMS
EDL Search
Search by Form on
any field (or
combined fields)
Controlled
vocabulary picklists
New search type
using WCC
o Full text and meta-
data in one search
o Boolean operators
Hitlist management
Generate Reports
Link to Thesaurus
Viewer and CIMS
EDL Request
Request document,
include justification
note and/or
document
Notify approver of
the business
Once approved,
PDF is delivered to
user
Includes status
workflow
EDL DB Configuration & Data Migration
Thesaurus
o Oracle Thesaurus
Provides data model and procedures to create relationships between terms
o ChemCart application
Data Migration
o Batch loaded documents through WCC
o Bulk loaded meta-data using Oracle import
CIMS and EDL Roll Out
Cloud
QA
Prod
No deployment needed
Web-based training to teams around the world
o “glad that there have been no changes to CIMS interface”
o “new EDL system is very easy to use”
o “requesting a document from EDL takes only 2 clicks”
Acknowledgements
Chemours
o Stephanie D’Amico
o Nidhi Chopra
DuPont
o Mark Andrews
o Karen Cousins
o Ja H. Kim
o Amy Reinhart
o Nancy Sarver
o Jonathan Timko
ChemAxon
o Richard Johnson
o Laszlo Antal
o Peter Cseh
o Istvan Fajth
o Efi Hoffmann
o Zsolt Mohacsi
o Norbert Sas
o KrisztinaVajda
DeltaSoft
o Mike Dippolito
o Jim Bullington
o Janet Kelsall
o Mike Keng
o Yvonne Shimshock
o Dave Sutter
o Tom Tung