Integration

Live ADMS inside an ELN: User benefits from integration

Tools availableTools available

• Database connections: SQL/ODBCDatabase connections: SQL/ODBC• Web Services: read and write

S b • Screen scrape web pages• Run executables

Database ConnectionDatabase Connection

• Customer created structure Customer created structure repository

• Pull metadata as text and mol file as • Pull metadata as text and mol file as CLOBI t i ACD t l d t b• Incorporate in ACD spectral database

Build QueryBuild Query

Run QueryRun Query

Web ServicesWeb Services

• ChemSpider is a ChemSpider is a repository of Chemical information

• Can use Web Services to look up molecule from CAS retrieve CAS, retrieve structure plus metadatametadata

Import FID with CAS directory name

Automatically TransformAutomatically Transform

Attach StructureAttach Structure

Attach MetadataAttach Metadata

Make Webservice RequestMake Webservice Request

Process, Retrieve, AttachProcess, Retrieve, Attach

Webservice XML SkeletonWebservice XML Skeleton

Web Structure RepositoryWeb Structure Repository

• Customer has a Customer has a website with structures

• User submits an internal reference number

• Website returns a O f lMOL file

View Webpage with MOLView Webpage with MOL

ExecutablesExecutables

• “Print to” utilityPrint to utility• Use command line

Print to insert t to se treports into NuGenesis archive

ELN Integration DesignELN Integration Design

• ACD: • ELN Vendor:ACD:◦ Store UID from ELN

in SpecDB record

ELN Vendor:◦ Generate WL link

from UID and ◦ When displaying

spectrum, pull metadata for

display in ELN◦ Provide webservice

for obtaining metadata for display in specDB

◦ Generate PDF and

for obtaining metadata

◦ Parse and place in ELN hot folder

incorporate PDFs