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ComPlat / chemotion_ELN

Electronic Lab Notebook
https://www.chemotion.net
GNU Affero General Public License v3.0
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Wrong integration of converted HPLC data with Spectra Editor #1611

Open SBreitenlechner opened 11 months ago

SBreitenlechner commented 11 months ago

Expected Behavior

Ratio of areas of signals of converted HPLC data (converted txt file from an analytical device with ChemConverter) integrated with the Spectra Editor should be almost identical to the ratio of areas determined with the software of the analytical device itself

Current Behavior

Integration of a racemate (it is really a racemate and integration with Chromeleon software shows a 50:50 mixture) results in a 62:38 (74:26 with a different racemate) ratio with the Spectra Editor.

Failure Information

Integration or ChemConverter (although txt data looks identical to the converted jdx data) does not seem to work properly.

Steps to Reproduce

Please provide detailed steps for reproducing the issue.

  1. Upload HPLC data (txt file)
  2. Open HPLC chromatogram with the Spectra Editor.
  3. Integrate the two signals of the racemate
  4. Wrong integration according to the reference chromatogram.

Context

Please provide any relevant information about your setup. This is important in case the issue is not reproducible except for under certain conditions.

nicolejung commented 11 months ago

Dear @SBreitenlechner, could you please provide a file that we can use as an example to reproduce the issue? You could either upload it here or send it to nicole.jung@kit.edu