I have seen in some articles regarding quantification of spectral data using spectra deconvolution. How can I deconvolute the spectral data using Origin or any specialized program? Can somebody please suggest any relevant reading or tutorial, etc.
Thanks in advance.
Hi Pallab,
check this link and try to follow accordingly.
http://www.originlab.com/doc/Quick-Help/peak-deconvolution
Dear Pallab,
When using deconvolution, you have to be careful about your hypothesis i.e. number of peaks, degree of freedom for wavelength maxima et bandwidth and baseline correction. Remember : you can always find a better mathematical solution when adding an additional peak.
Ludovic.
Thanks a lot Dr. Ludovic. That is a great suggestion. I shall definitely try adding additional peaks to improve the solution.
Concerning hydrocarbons the following maybe useful:
https://dl.dropboxusercontent.com/u/7554374/Nikos_Pasadakis_current/International_Journals/2013_Deconvolution_TrAnSpec.pdf
I don't say "always add more peaks". I just say you will always find a better fit with a high number of peaks. However all these peaks will not have real existence.
Ludovic.
Thanks a lot Dr. Ludovic. I shall keep that in mind. Thanks for the article.
Mr. Borah, could you please provide some more details about what you are planning to do. E.g. converting a transmittance measurement to absorbance by the Beer-Lambert law and then directly analysing the resulting absorbance spectrum can easily lead to errors which render the whole procedure useless, as the Beer-Lambert law is not compatible to the Maxwell-equations. Therefore it is usually advisable to analyse (specular) reflectance by using the Fresnel-equations or transmittance by applying the Abeles-formalism and modelling the experimental spectra by assuming that the underlying dielectric functions can be modelled by Lorentz-type functions. This procedure is called "dispersion analysis" and is in my opinion the only method that gives reliable values for oscillator positions, strengths and damping constants. The downside is that you cannot do this by using Origin... please see the added references for more information.
https://www.researchgate.net/publication/245210792_Single-crystal_IR_spectroscopic_investigation_on_fresnoite_Sr-fresnoite_and_Ge-fresnoite?ev=prf_pub
https://www.researchgate.net/publication/226463453_Infrared_optical_properties_of_Li-_and_Xe-irradiated_KTiOPO_4?ev=prf_pub
Article Single-crystal IR spectroscopic investigation on fresnoite, ...
Article Infrared optical properties of Li- and Xe-irradiated KTiOPO 4
XPS fitting software can also be used in transmission mode of FTIR spectra.
The EUROCHAMP-2020 european research infrastructure for atmospheric simulation chamber is freely distributing on his datacenter (led by Benedicte Picquet-Varrault ) a very efficient software dedicated to the deconvolution of FTIR spectra of mixture.
Developped by Mila Ródenas at CEAM (Centro de estudios ambientales del mediterráneo) this least-square fitting program is a stand alone application.
In my group we are using it on a daily basis and it has made our life so much simpler and our our results even more reliable.
You can download it here : https://data.eurochamp.org/anasoft/
Do not hesitate to register for free to be informed about updates and access hundreds of high quality gas-phase FTIR spectra.
If you use it and publish with it do not forget to acknowledge " the European Union’s Horizon 2020 research and innovation programme through the EUROCHAMP-2020 Infrastructure Activity under grant agreement no. 730997 " this is the only reward we request.
More info here on EUROCHAMP here : https://www.eurochamp.org/
Pallab Kumar Borah Deconvolution of a composite peak into its individual peaks plays an important role in the interpretation of many types of graphs including XRD, XPS, FTIR, and PL etc. In this video, I have discussed how to deconvolute simple combined peaks, composite peaks and how to correct missing data in a given peak with the help of deconvolution. In the case you want to further ask about it, please do comment on the specific video, I'll respond to it shortly. I have provided the practice filee (OriginLab) here. Thanks
https://youtu.be/WX_X3XlbKRA
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