1

Managing Analytical Data in a Chemical Context with Instant JChem and the AnIML Data Standard

Burkhard SchaeferBSSN Software

b.schaefer@bssn-software.de

2

Context is King

Analytical Data Chemistry Data

&

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

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

5

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

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

7

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

8

9

10

A new widget!

11

Data Binding

12

13

14

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

15

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

16

Standard Data on Desktops

17

Seahorse Scientific Workbench

18

Seahorse Scientific Workbench

19

Seahorse Web Edition

20

Seahorse Web Edition

21

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

22

Mobile App

23

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)

24

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

25

Instant JChem Integration● Spectra and chromatograms

in IJC forms and tables

Preliminary. Subject to chance without notice.

26

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.

27

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

b.schaefer@bssn-software.de