ChemAxon and BSSN Software have partnered to bring analytical data support to ChemAxon products, such as Plexus and Instant JChem. As an initial deliverable of this collaboration, an Instant JChem plugin for mass spectrometry data has been developed and deployed at a customer site. The solution supports a number of data formats, including the open ASTM AnIML format. With the use of the newly developed Mass Spectra Display Widget, users can perform spectrum similarity searches based on a spectrum query, as well as search for spectra by structure or other chemical query terms. Search results or data library browsing can display the spectra alongside chemical information in a display widget that can zoom, identify peaks, and display query and result spectra alongside each other. This presentation discusses the new applications available by managing analytical and chemistry data in context. It explains how the plugin was created and expands on future plans for growing this functionality to support other data types, such as NMR, IR, UV/Vis, LC and GC data.

1. 1
Managing Analytical Data in a Chemical Context
with Instant JChem and the AnIML Data Standard
Burkhard Schaefer
BSSN Software
b.schaefer@bssn-software.de

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Context is King
Analytical Data Chemistry Data
&

3. 3
Analytical Data Challenges
● Many instruments, many data formats
● Many analytical techniques
● Silo, not linked to chemistry
● TCO: reducing the number of software tools to deploy

4. 4
Partnership Announcement
BSSN Software and ChemAxon are partnering to bring
analytical data to ChemAxon tools.
● Best-of-breed chemistry and cross-vendor analytical
data capabilities
● Integrated experience of analytical data in a chemical
context

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Partnership Scope
● Starting with Instant JChem
● Plexus Suite in the future
● Mass spectrometry today
(in partnership with a lead customer)
● HPLC, NMR, IR, UV, Raman in the future

6. 6
Partnership Scope
Joint products
● Off-the-shelf plugin for Instant JChem
● Off-the-shelf plugin for Plexus Suite
Reseller relationship
● Seahorse Scientific Workbench available from
ChemAxon as an upgrade

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Initial Project
● Solution developed with a global lead customer
● Library of substances
● Structures
● Spectral library
● Search compounds by structure or by spectrum
● Match confirmation, persistent queries

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A new widget!

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Data Binding

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AnIML Data Standard
● Analytical Information Markup Language
● Emerging ASTM XML standard for analytical data,
developed by a consortium of industry, academia,
vendors, and government bodies
● Multiple analytical techniques, possibly combined
● Capturing of sample and process data
● Audit trails, digital signatures, and validation for
regulatory compliance

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Where can I go from here?
● Data Viewers: Thick client, thin client and mobile apps
for analytical data access
Desktop Web Browser Mobile
Seahorse Scientific
Workbench
Seahorse Web Edition Seahorse Mobile Edition
Windows, MacOS X IE 8+, Firefox, Chrome Android, iOS

16. 16
Standard Data on Desktops

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Seahorse Scientific Workbench

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Seahorse Scientific Workbench

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Seahorse Web Edition

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Seahorse Web Edition

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Seahorse Web Edition
● HTML5, cross-browser, no plugins
● Near-desktop interactivity
● Jump to desktop application with one click

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Mobile App

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Mobile App
● Convenient user experience for smart phones and
tablets
● Low bandwidth and CPU requirements
● No data kept on device
● Android and iOS (Q3/2015)

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File Format Support
● Most open standard formats:
AnIML, GAML, ANDI, netCDF, ACAML, mzData, mzML,
mzXML, JCAMP-DX, SPC
● Growing list of vendor formats:
Agilent, AB SCIEX, Analyze IQ, Bruker, GE Healthcare,
OptoCell, Randox Labs, Roche Diagnostics, Sartorius,
Thermo, PerkinElmer, OceanOptics, PicoDrop, Shimadzu
(soon), Tecan, Waters

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Instant JChem Integration
● Spectra and chromatograms
in IJC forms and tables
Preliminary. Subject to chance without notice.

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Plexus Suite Integration
● Web-enabled access to
analytical data
● Embedded in chemical
context
● Spectra and
chromatograms on
Plexus views
Preliminary. Subject to chance without notice.

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Availability
● Instant JChem: later this year
● Plexus Suite to follow
● We look forward to your feedback.
See Max Sauer, Mike Braden or Burkhard Schaefer.
Preliminary. Subject to chance without notice.

28. Managing Analytical Data in a Chemical Context
with Instant JChem and the AnIML Data Standard
Burkhard Schaefer
BSSN Software
b.schaefer@bssn-software.de