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DEMO_MANUAL.md

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Demo & Manual

1. Standalone Demo

[1-1] Here are some test examples. Please download the zip file and unzip it.

In this tutorial, we will use demo.jdx in the zip file.

[1-2] Please go to the standalone demo page.

[1-3] Follow the instruction in 3.Manual

2. ELN Integration Demo

[2-1] To see this demo, you must sign-up at the chemotion repository.

[2-2] Here is an example.

Go to the example page -> click the flask icon (link to my DB) -> click the Analyses tab -> click the Spectra Editor button.

3. Manual

using the standalone server as an example

[3-1] Submit a file.

  1. Drag the file to the dashed box.

  2. Click the Submit button.

[3-2] Zoom-in & Zoom-out

  1. Scroll the mouse to zoom in the y-direction.

  2. Click Zoom In to zoom a region.

  3. Click Reset Zoom to reset to the original scale.

[3-3] Threshold to remove noise

  1. Input or adjust value at Threshold.

  2. Click Reset Threshold to restore the original level.

[3-4] Add & delete peaks

  1. Click Add Peak to add a peak at the selected point.

  2. Click Remove Peak to delete a peak. You must select on an added peak to remove it.

[3-5] Solvent selection
  1. There are 2 actions for solvent selection:
    • Click Set Reference and select on an added peak.
    • Select a pre-defined solvent.

[3-6] Integration

  1. Click Add Integration to assign a region for an integration.

  2. Click Remove Integration to delete an integration. You must select on an added integration to remove it.

  3. Use Set Integration Reference to adjust the reference area.

  4. Click Clear All Integration to remove all integration.

[3-7] Multiplicity

  1. Click Add Multiplicity to assign a region for a multiplicity. A multiplicity will be calculated based on red peaks. If there is no red peaks in the selected region, there will be no Multiplicity.

  2. Click Remove Multiplicity to delete a multiplicity. You must select on an added multiplicity to remove it.

  3. Click Add Peak for Multiplicity to add a peak to a selected multiplicity. You must check a multiplicity on the multiplicity panel on the right-hand side before adding peaks to it.

  4. Click Remove Peak for Multiplicity to remove a peak from a selected multiplicity. You must check a multiplicity on the multiplicity panel on the right-hand side before removing peaks from it.

  5. To delete all multiplicities, you must click Clear all Multiplicity & Clear all Integration.

[3-8] Write peaks or multiplicity
  1. Please select Ascend or Descend and proper Decimal, and select writing peaks or multiplictity, then click Submit. You will see the information at the bottom of the page.

[3-9] Compare spectra (IR only)

  1. Click Spectra Comparisons to upload spectra.

  2. Click icons to hide/show or remove spectra.

  3. Compared spectra will not be exported!

[3-10] Export results

  1. Select Save and click Submit to export results.

  2. There will be 3 files in the exported zip file.

  • original file (orig_your_filename.ext)
  • edited jcamp file (your_filename.ext)
  • edited image (your_filename.png)