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ACS 248th Paper 136 JSmol/JSpecView Eureka Integration

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Integration of the combined JSmol/JSpecView molecular viewer/spectral viewer software in the Eureka Research Workbench. Can display molecular structures, spectra and the linked version where clicking on a peak shows molecular movement (IR).

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ACS 248th Paper 136 JSmol/JSpecView Eureka Integration

  1. 1. Integrating Jmol/JSpecView into the Eureka Research Workbench Israel Hurst, Matthew Morse, and Stuart J. Chalk Department of Chemistry University of North Florida schalk@unf.edu 2014 Fall ACS Meeting
  2. 2. Outline  Motivation  What is Eureka?  What is JSmol?  What is JSpecView?  Integrating Jsmol into Eureka  Using JSpecView  Using JCAMP-MOL files  Generating JCAMP-MOL files  Future Plans  Conclusion
  3. 3. Motivation  All Electronic Laboratory Notebooks need to display  Molecular structures  Instrument Data  Jmol (a Java Applet) has be the standard, open source molecular viewer for the last 20 years  Jmol now incorporates JSpecView (also Java)  Jsmol is the javascript version of Jmol -> HTML 5
  4. 4. Electronic Notebooks  Scientists need to move to digital notebooks…  ...and record not just the data but the flow and context  How science is done is important for searching, aggregation, meta-analysis  We need more than an electronic version of a notebook  We need a science version of “Second Life” (SciLife?)
  5. 5. Eureka Research Workbench (ERW)  Started in 2006 after getting involved in the Analytical Information Markup Language (AnIML) project  Store all research notes/data in a digital format  Capture the workflow of scientists  Writing in a lab notebook is equivalent to “multi-type” blogging in the digital world  How to capture information? Many data types! (ExptML)  How to store files “online”? (Fedora-Commons)  How to access files in the browser? (CakePHP)  How to represent laboratory resources? (ExptML)  How to link data together? RDF (in Fedora-Commons)
  6. 6. Experiment Markup Language (ExptML)  A specification (written in XML) that describes different types of information recorded during the scientific process (http://exptml.sourceforge.net)  Sample  Solution  Space  Specimen  Substance  Task  Template  Timeline  User  Vendor  Annotation  Api  Calculation  Chemical  Citation  Customer  Data  Dataset  Definition  Element  Equipment  Event  Experiment  Group  Message  Project  Protocol  Quote  Report  Result
  7. 7. What is Jmol?  Java application, applet and viewer for chemical structures in 3D (http://www.jmol.org/)  Developer Dr. Robert Hansen (+ many others)  Open source, cross platform since 2001  Display of over 30 chemical structure formats  Animations, vibrations, surfaces, orbitals  Support for unit cell and symmetry operations  Measurements – distance, angle, torsion angle  Support for RasMol/Chime scripting language  JavaScript support library (Jmol.js)  Exports to jpg, png, gif, ppm, pdf, …
  8. 8. What is JSpecView?  Java based application and applet (for web viewing)  Developer Dr. Robert Lancashire  Licensed version 2001, open source since 2006  Display/print JCAMP-DX, AnIML, and CMLspec files  Highlighting, zooming, coordinate data  Absorbance/Transmittance conversion (UV/Vis and IR)  Predict the colour of a Visible spectrum  Integrate H NMR spectra  Java scripting and Live Connect support  Export JCAMP-DX, AnIML, CML, JPG, PNG or SVG
  9. 9. Integrating Jsmol into Eureka  Eureka is built using the CakePHP framework  CakePHP uses the Model-View-Controller software architecture paradigm  Model – interaction with database/datasource  View – display of web page  Controller – logic to take data from model to view  Jsmol best implemented as a plugin  Jsmol has ‘datasource’ – file that is to be displayed
  10. 10. CakePHP MVC  Views are made up of base code and ‘elements’  Elements are reusable code snippets that can be displayed on any page  For optimum functionality display Jsmol via an element
  11. 11. Jsmol CakePHP Plugin  Architecture of plugin the same as the main CakePHP application  Issues to overcome  Jsmol likes files in a certain location relative to the main javascript file (Jsmol.min.js)  CakePHP does not allow access to non-PHP files in folders containing view files  How to integrate?
  12. 12. Jsmol CakePHP Plugin  Convoluted scheme finally allowed integration  File in plugin ‘webroot’ folder contains Jsmol code  This file is called by view file via an iframe  Display parameters are sent via GET variables on iframe URL and retrieved by javascript  Element file uses CakePHP ‘requestAction’ function to display view file code  echo $this->element('Jmol.molecule’,array(…));
  13. 13. Future Plans  Add more GUI options to control look and feel of JSmol  Add ability to link spectral features to molecule  Add other molecular and spectral viewers to Eureka so users can customize the interface
  14. 14. Conclusion  Building out Eureka with ‘plugin’ features is a great way to enhance the usefulness of the system  Providing a tutorial on how to build functionality into Eureka will encourage users to add what they need for their research  Move Eureka code development to GitHub 
  15. 15. Questions?  schalk@unf.edu  Phone: 904-620-5311  Skype: stuartchalk  LinkedIn/Slidehare: https://www.linkedin.com/in/stuchalk  ORCID: http://orcid.org/0000-0002-0703-7776  ResearcherID: http://www.researcherid.com/rid/D-8577-2013

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