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OpenChrom / openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.
https://www.openchrom.net
Eclipse Public License 1.0
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Chromatogram Export "Template Chromatogram Report" loses peak entries #48

Closed danield5732 closed 3 years ago

danield5732 commented 4 years ago

It is a very nice feature to combine peaks with the same name or CAS.

But this does not seems to be for peaks with close retention times only. It also combines peaks with the same name, retention time difference of more than 4 minutes and with other peaks in between. This leads to loosing peaks, since all peaks with sooner retention time are not present in the exported list.

danield5732 commented 4 years ago

There seems to be more issues. Also adjacent peaks (Stop RT = Start RT) lead to recognition as one peak even with different names!

grafik

Chromatogram Report counts the peak "trans-(2-Chlorovinyl)dimethylethoxysilane" twice including the area of the first peak of "Cyclotrisiloxane, hexamethyl-". grafik Maybe this is due to overlapping retention time windows in the exported Template. I attach this file, too. dd_190410_05b.txt

I really appreciate this chromatogram report that compares reference chromatograms! I am looking forward to the next update, coming soon.

Mailaender commented 3 years ago

I used the DEMO chromatogram included in OpenChrom and found start = stop RT however they get reported without problem:

45.143 | 45.233 | Linolenic acid, 2-hydroxy-1-(hydroxymethyl)ethyl  ester (Z,Z,Z)- | 55268-58-1 | ALL
45.233 | 45.388 | Phthalic acid, hexyl oct-3-yl ester | 0-00-0 | ALL

Closing as this might already be fixed. If this is still a problem in the latest version, please reopen.