Scripting and You Unleash the full potential of your software systems

Karim Kassam, Ph.D.Director, Technical and Scientific Services

Unleash the full potential of your software systems

• ACD/Labs desktop and enterprise tools can provide significant value.

• In many cases the “out of the box” software is sufficient to meet customers’ needs.

• In some cases, our customers have specific workflows or have exiting software that they want integration with. In those situations, SCRIPTING provides powerful customization capabilities.

The “Ultimate“ Laboratory Workflow

Scripting

• Available in ACD/Labs Desktop and Enterprise Products

• Flexible Scripting language support

• Can be used to access ACD/Labs’ functionality including: processing, verification, databasing, and reporting.

• Has “hooks” to allow integration with other software systems and external data sources

Scripting Interface

• Multi Language support

• Classes, Functions

• Help file

• Examples included

Examples of Customizable Scripted Solutions

• Analytical Laboratory Workflow (Forms and Workflow)

• Fragment based Drug Discovery (FBDD)

• Quantitative NMR (Q-NMR)

• Automated Structure Verification (ASV)

Forms + Scripting

• Scripts can be automatically triggered (on open /close)

• Script can be associated with any form element.

• Can pull information from 3rd party systems or data source on the fly

• Trigger different workflows or actions

Workflows

• Multiple techniques• Sample Status• Actions (i.e. email,

report)• Customized

dashboard

Fragment Based Drug Discovery

• A scripted solution

• Automatically collect, process, labels and databases 1D NMR experiments

• Automated subtraction and analysis for WaterLOGSY and other experiment types

• Interactive viewing to assist in quickly identifying leads and eliminate false positives.

qNMR

• A scripted solution

• Automatically collect, process, label 1D NMR spectra.

• Customizable quantitation approach

ASV by NMR

• 1D proton or combined (1H+HSQC) verification

• Use of Scripting to coordinate multiple macros in succession

• Recursive processing• Integral check• ID peaks under

solvent / dark region

• Scripted customizable output – pdf, csv, database, …

Scripted Customer Solutions

• Seven Scent – A customized Quality Management System

• Bayer Schering Pharma – Integration with Waters AWM

Seven ScentQuality Management System

A Global Manufacturer and Supplier of customized fragrances

• Had to replace their outdated Quality Management system

• Investigated several different LIMS and software solutions but all were deficient for their needs

• Seven’s requirements: • Ability to work with “live” data (GC, FTIR, RI, SG, and

Density)• Adapt existing workflows (analysts and perfumers) and

interact with existing systems.• Automation to increase efficiency• traceability

Seven ScentQuality Management System

A time savings of over 30% in the manufacturing process

1. Analyst logs in a new samples2. Sample details are automatically retrieved from Seven’s

warehouse management system (WMS)3. Analyst loads samples onto instruments4. Automated processing and comparison to reference

spectra. 5. Spectra and results are stored in a database.6. Analyst and Perfumer check results and approve or reject7. Upon approval, Sample status is set in Seven’s WMS8. Electronic Certificate of Analysis is generated

Bayer Schering Pharma – Integration with Waters AWM System

• BSP has their own customized notebook and Waters AWM System as well as ACD/Labs software

• They were looking for a solution that integrated with their existing systems and provided an easy to use workflow so med chemists and analysts can work together in Verification/ Elucidation efforts.

Bayer Schering Pharma – integration with Waters AWM System

• From their Electronic Notebook, Chemists request Verification / Elucidation – using a scripted form

• Using AWM, the analysts orders the necessary analytical experiments to be acquired (NMR, MS, Optical)

• Analysts performs Elucidation / Verification

Bayer Schering Pharma – integration with Waters AWM System

• Customized scripted report and results sent to the Customer,

• Updated or confirmed structure and results sent to AWM and Notebook

• Spectra automatically updated to Global Spectral database and Prediction database

Conclusion

If you have specific workflows or have existing software requiring integration, scripting capabilities within the ACD/Labs Environment can assist you to:

“Unleash the full potential of your software systems”