Using curve resolution techniques for solving highly overlapping LC peaks in MH in python / ironpython and integration into MH

I was trolling the user info forum for information on the python / ironpython algorithms for mulivariate curve resolution to resolve over lapping peaks in a automated way. If possible an integration into Masshunter as a new tool / menu through either python or ironpython / SDK or third option.

You can se a little bit more here:

de Juan, A., & Tauler, R. (2021). Multivariate Curve Resolution: 50 years addressing the mixture analysis problem – A review. Analytica Chimica Acta, 1145, 59–78. doi.org/.../j.aca.2020.10.051

Are there anyone with any kind of information on this, please?

0 Gregers 11 months ago

I imagine this site and community died some time ago :)
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0 howard_sanford 11 months ago in reply to Gregers

Hello Gregers ,

I apologize for the delayed response. MassHunter has several built-in algorithms to automate the resolution of overlapping peaks. I'm not certain if they are considered a form of multivariate curve resolution. The two primary tools available are Chromatogram Deconvolution and Molecular Feature Extraction. A good overview of these two features can be found in the following Webinar slide set.

Webinar 4 - MassHunter Qualitative Analysis - Workflows (agilent.com)

The Webinar recording is also available on this page for Webinar 4 - MassHunter Qualitative Analysis - Workflows that shows some examples of these in action. There are also examples of Chromatogram Deconvolution in Webinar 2- MassHunter Advanced- Unknowns Analysis.

MassHunter Software Webinar Series | Agilent

If you wanted to try making your own multivariate curve resolution algorithm, I'm not certain it could be done within MassHunter. Most of the scripting features available are for the processing of generated results, not for directly working with the raw data. But there are options to export the 3D data from MassHunter into open formats such as mzdata and mzML for further processing. See the following discussion for options and details.

(+) How to extract raw data from GCMS Masshunter - Forum - Mass Spectrometry Software - Agilent Community
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0 Gregers 11 months ago in reply to howard_sanford

Hello Howard
Thanks for getting back ot me and I take the comment back as this site is alive even though it probably is difficult to keep of with the answers for all the Q's.

I know the deconvolution and molecular feature tools in MH and thanks for the reminder. I will check the webinar as soon as possible.
Yes, it was the original plan to include a MCR tool in MH using Ironpython and the SDK kit, but I agree, the most issues for this was concerned with result processing and not directly working on the raw data, which here is 3 traces, MS, DAD, and an old CLND.

I am also looking into either CDF export or similar to perform the curve resolution in python and exporting traces back to MH or just a compound list.

Thanks for the input :)
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