Dear all !
I am looking for software for deconvolution of overlapping symmetrical and asymmetrical peaks in spectroscopy and chromatography. There are many such applications in Internet. But I am not sure that all of them are popular.
Thank you very much!
Dear Joseph Dubrovkin.
I think peakFit is the best solution for you.
PeakFit lets you accurately detect, separate and quantify hidden peaks that standard instrumentation misses. PeakFit includes 18 different nonlinear spectral application line shapes, including the Gaussian, the Lorentzian and the Voigt - even a Gaussian plus Compton Edge model for fitting Gamma Ray peaks. As a product of the curve fitting process, PeakFit reports amplitude (intensity), area, center and width data for each peak. Overall area is determined by integrating the peak equations in the entire model. PeakFit can even deconvolve your spectral instrument response so that you can analyze your data without the smearing that your instrument introduces
PeakFit includes 8 different built-in equations for asymmetric peaks typically found in chromatography data: the Exponentially-Modified Gaussian, the Haarhoff-Van der Linde, the NLC, the Giddings and even a Half-Gaussian Modified Gaussian (an experimental model similar to the EMG, but used to describe intra-column originated asymmetry). The peak area is computed directly as a parameter within each of these functions, ensuring accuracy and enabling computation of confidence limits. PeakFit reports column efficiency, resolution, first moment (center of mass), second moment, center (mode), peak width at base and half maximum, and asymmetry at base and 10% of maximum. PeakFit can even deconvolve your chromatographic detector response, so you can analyze your data without instrument induced asymmetry. PeakFit also supports AIA data file input.
http://www.sigmaplot.com/products/peakfit/peakfit.php
Fityk is powerful and user friendly software for such analysis.
Versions 0.9.8 and older are free for Windows and Linux.
http://fityk.nieto.pl/
Dear Alexander S Krylov, Varoon Singh and Mateusz Rebarz !
Thank you very much for your helpful answers!
Joseph Dubrovkin
Dear Joseph,
I have a lot of doubts to use programs, which are formed as a "black boxes" with hidden algorithms inside. When I start to use my own programs I can notice some deviations between common programs and my owns. Where hidden mistakes are located? Working from the scratch I decided to use my own programs where I can control my own errors. The errors from "strange" programs are out of my control.
The software package "the Unscrambler" includes multivariate curve resolution, which we have successfully applied for the purpose (see application example in attachment). The advantage is that the software is very easy to learn (similar to Excel). For more advanced curve resolution techniques (e.g. ICA), you normally need a Matlab-based algorithm, which is not probably something for the beginner.
Article Multivariate Curve Resolution of Spectrophotometric Data for...
Article Independent component analysis (ICA) algorithms for improved...
I can add to these recommendations the following remark. If this deconvolution procedure is used for elimination of the so-called apparatus function for discrete variables then this procedure is not correct. In our recent paper published with Prof. H. Budnikov et al I suggested new mathematical expression for elimination of the apparatus function. Now we''ll be wating the author's copy in order the full-text for many researches are available.
Dear Dirk W Lachenmeier andRaoul Rashid Nigmatullin ! Thank you very much for your answers.
There are a lot of homemade deconvolution programs from 1960th !
But I am looking for commercial software for deconvolution of one-dimentional signal.
In this connection Unscrambler is very useful. We used this package more than
20 years before for multivariate calibration (Octane number determination).
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/
Joseph Dubrovkin 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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