Analyse TGA curve automatically

cheminfo / tga-spectrum

https://cheminfo.github.io/tga-spectrum/

MIT License

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Analyse TGA curve automatically #1

Open lpatiny opened 4 years ago

kjappelbaum commented 4 years ago

And from there, it would probably be nice to measure weight loss steps a bit like If we could then make and store a table with weightloss @ temperature it would be a dream for many users I guess. An easy implementation would be to ask the users to pick the plateaus with a click (we can maybe have the derivate as help on the mouseover) and then get the "middle" temperature from the maximum of the derivative between the points.

lpatiny commented 4 years ago

@kjappelbaum it would be certainly something to have indeed.

We have the tools to calculate derivatives, make some peak picking and create annotation in the spectrum.

Do you have time to create a reliable method that allows from the %lost to make the analysis ?

I can help to create the annotations.

We have planned the following fields for the result of peak picking

kjappelbaum commented 4 years ago

I will give this a look https://pubs.rsc.org/en/content/articlelanding/2000/cp/b004357p#!divAbstract

lpatiny commented 4 years ago

For processing the spectra we have couple of important packages:

https://github.com/mljs/savitzky-golay for derivative and noise reduction
https://github.com/mljs/global-spectral-deconvolution for peak picking
https://github.com/mljs/spectra-processing Pot Pourri for simple methods for X or XY data maniuplation

lpatiny commented 4 years ago

In order to display 'annotations' on a spectrum we need to create a json.

There is some examples on the page:

https://www.lactame.com/visualizer/src/index.html?config=../testcase/config/default.json&viewURL=../testcase/data/jsgraph-shapes/view.json&dataURL=../testcase/data/jsgraph-shapes/data.json

If you create a method that generates annotations please put it in src/jsgraph.

We are using a friend project to display chart: https://github.com/npellet/jsgraph even if the repository is not that clear ...

There are also 2 projects that we could continue to calculate tangent and perpendicular lines and could be useful to annotate the spectra

kjappelbaum commented 3 years ago

Ok, I discussed this now with some people who do this and these are the things i'll implement

roots for the second derivative give the degradation temperatures of the different phases
If you want to do the deconvolution, one should do if with the derivative of the sigmoid