Dear fellows
I'm a biologist and I've been assigned the task of aligning the chromatograms of some plant samples I processed in the past.
I've been doing some research and all of the methods used for chromatogram alignment either involve dynamic programming or are made in softwares for which I don't posess a license.
So I wonder if any of you can provide me with some guidance as to how to complete this task (taking into account that I'm not familiar with chemometrics).
Thank you a lot for your time and help,
Vanesa Díaz
dear Diaz,
Let me know the objective of this type of study. Actually, this is for my awareness.
Piyal Aravinna
OpenChrom is open source and easy to use.
There might be better ones for a particular application, but this one is the most flexible.
Buena Suerte!
-Stephanie
If this is what you mean (see attached images), I can recommend OpenChrom: https://www.openchrom.net/ You can shift the chromatograms left/right by clicking on arrow buttons.
There are many methods available, both supervised and unsupervised. Check out Article Pairwise Alignment of Chromatograms using an Extended Fisher...
Thank you all for your kind remarks,
Dear Stephanie Colon-Santos and Thomas Fischer , I've tried to use Openchrom, but I can't seem to get the software to recognise my chromatographic data. I believe my issues are related with the format my data has, because the chromatography machine exported it in a .xml format. Although Openchrom opens this format and allows me to modify the data in the editor, I couldn't translate my data to a chromatogram, therefore haven't been able to try any shifting or warping on the chromatograms.
If you could help me with any suggestion for tutorials or any recommendations, I'd be forever grateful.
Hi Vanessa,
Which perspective did you selected for your data?
Does it match the detector of your HPLC method?
Can you export your data (from the HPLC instrument) in a different format? (Sometimes there are options..)
Let me know how you get on,
Suerte!
-Stephanie
Some packages in R (e.g. XCMS, eRah,...) offer a way how to perform alignment of chromatographic peaks. They are open-access but there are some other required knowledges (minimaly basics of R language) to perform it efficiently.
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