eugm15 - burkhard schaefer (bssn software): managing analytical data in a chemical context with...
TRANSCRIPT
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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 Mobile
Seahorse 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.
Managing Analytical Data in a Chemical Context with Instant JChem and the AnIML Data Standard
Burkhard SchaeferBSSN Software