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Managing Analytical Data in a Chemical Context with Instant JChem and the AnIML Data Standard
Burkhard SchaeferBSSN Software
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Context is King
Analytical Data Chemistry Data
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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
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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
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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 MobileSeahorse Scientific Workbench
Seahorse Web Edition Seahorse Mobile Edition
Windows, MacOS X IE 8+, Firefox, Chrome Android, iOS
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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.
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Managing Analytical Data in a Chemical Context with Instant JChem and the AnIML Data Standard
Burkhard SchaeferBSSN Software