NMR

NMR Web Services

  1. Displaying a JCAMP-DX file (anywhere on web) within a browser using JSpecView with a simple URL - do not use spaces in the filename (link example )
  2. Displaying a JCAMP-DX file (must be on ONSC/spectra folder) within a browser using JSpecView with a simple URL (link example description)
  3. Automatically integrates from JCAMP-DX NMR to calculate concentration (M) -must use decompressed XY format and file can be located anywhere on web (template sheet, description of SAMS) (uses Java)
  4. Interactive display of a spectrum located anywhere on the web using ChemDoodle (non-Java viewer) - use the following URL format using this prefix http://lxsrv7.oru.edu/~alang/ChemDoodleWeb/spectrumwidget.php?url= (In order to embed a spectrum copy the source code from the browser generated by clicking the link.) (source code)
  5. Finding the SpectrumID on ChemSpider: GetCompoundSpectralInfo (Need the security token under MyProfile after logging in)[e.g. d0e97235-1959-42e6-8c69-cca02913a119]
  6. Peak Height Calculation Web Service using either the ChemSpiderSpectrumID or direct link to JCAMP-DX file (NMR, IR, MS, UV) (Template Sheet )
  7. Recommended SAMS tool: Automatically integrates from JCAMP-DX NMR files to calculate concentration (M) - must use decompressed XY format (using JSpecView as described below) and file can be located anywhere on the web - this Java-free ChemDoodle version should work on most systems (including Macs) (template sheet )
  8. Embedding an interactive spectrum in a webpage using ChemDoodle Web Components tutorial.

External

  1. ChemDoodle Web Components for displaying JCAMP-DX files with JavaScript.
  2. JSpecView zip file (download ) - to decompress a jdx file run the JSVApp to open it then save as -> JDX -> XY
  3. NMRdb spectrum predictor (example )