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 Merging Data sets, peak picker, Gauss Functions		  New Topic  Reply to Topic
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nmicha

Germany
1 Posts
Posted - 08/23/2021 :  12:13:41 PM  Show Profile  Edit Topic  Reply with Quote  View user's IP address  Delete Topic
Hello fellow Origin-Users!

I am currently working on plotting previous calculated frequency spectra with the option to manipulate the x,y, and z-parts of the TDM. The necessary wavenumbers, intensitys and values for x, y and z are calculated seperatly and given in the form of discrete sets of values, e. g.:

cm^-1 I (where I can be calculated from x, y, z)
5 0.2
10 20
10.2 12
15 0.56

plotting this kind of data set only gives a so called "strichspektrum" with vertikal anchor points representing intensity and energy of each calculated vibration. To get a "full" IR-spectra i need to fit in a baseline between different vibrations. The next step would be to calculate a gauss profile for each vibration with the maximum beeing the intensity and a fixed FWHM value to represent a more accurate picture. Can't be that difficult, right?

I've now invested several hours (days) into this problem and i am stuck. The peak picking tool of origin does not seem to pick up the vibrations correctly for some reason. Modulating a gauss curve for each point is possible, but intensitys and FWHM does not match with what i am restricting. My thought is by plotting a graph with a baseline and peaks as ONE dataset would make things easier on origin.

A Baseline would be a set of numbers between 500 and 4000 with 1 as increment and a value close to 0 for each entry. How can i combine this data set with the previous mentioned one without interrupting my fixed values for x and y in my first dataset mentioned above?

I hope i represented my problem in comprehensible a way.

Cheers and thanks in advance!

yuki_wu

896 Posts
Posted - 08/23/2021 :  10:46:31 PM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
Hi,

I think you can send us the opju file you are working on by submitting a support ticket:
https://www.originlab.com/restricted/support/newticket.aspx?c=3

With the data and graph, it will be easier for us to understand what you want to do.

Regards, Yuki
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