for QC/QA, analysis regions should be stored on the chromatogram

[lorenzgerber]

If a processor/filter etc. is run on a zoomed chromatogram, the information of the analysis regions should be stored on the chromatogram for QC/QA reasons. Else, it will not be possible to reproduce which modifications where made to which part of the chromatogram.

[laeubi]

We use a similar approach in the NMR part, each processing step is recorded with

• time
• processor
• settings

so it is possible to exactly see what was done to get the final result.

[laeubi]

[eselmeister]

In my opinion, that's a fine approach for NMR and FTIR, NIR, ... . In the aforementioned cases, we have one scan, which contains the needed spectral information. In case of chromatography, we do have ~1000 to 100.000 scans, which could lead to performance issues when flipping back and forth trough the analysis steps.

Am 15.10.19 um 17:28 schrieb Christoph Läubrich:

We use a similar approach in the NMR part, each processing step is recorded with

• time
• processor
• settings

so it is possible to exactly see what was done to get the final result.

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[lorenzgerber]

I don't think we need the flipping back and forth feature for QC/QA in Chromatogram. It would be enough to have the region where a certain filter or processor was applied registered/stored somewhere.

[kerner1000]

We have been discussing something similar for NMR spectra. it should be possible to persist a spectra, chromatogram, ... selection. Ideally, this would also be stored inside the ocb file. This could also be used for things like bookmarking or copy a selection to a new chromatogram.

[eselmeister]

The concept of a edit history, change logbook exists already: IEditHistory editHistory = chromatogram.getEditHistory();

Probably, additional information can be placed in the history.

Am 16.10.19 um 16:29 schrieb Kerner:

We have been discussing something similar for NMR spectra. it should be possible to persist a spectra, chromatogram, ... selection. Ideally, this would also be stored inside the ocb file. This could also be used for things like bookmarking or copy a selection to a new chromatogram.

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OpenChrom - the open source alternative for chromatography / mass spectrometry
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[lorenzgerber]

From what I can see in the source, the edit history is only a string based log, not really suitable to store numeric information that shall be reusable/accessible from other classes in a modular way. However, range selections stored in an appropriate class could certainly also trigger an entry in the edit history.