I have FTIR and Raman spectra and want to analyze these spectra and make peaks deconvolution.
Origin 8 is the most commonly use software for FTIR and Raman spectra analysis and SpectraCalc is good for deconvolution
Origin 8 is the most commonly used software for FT-IR and Raman spectral analysis. Deconvolution can be done using Origin itself. However, SpectraCalc is a really good software for deconvoluted curve fitting, especially when peaks are a mixture of Gaussian and Lorentzian.
OriginPro is the one I prefer, but you could do nice job with Fityk freeware too.
I agree GRAMS is a decent program, but you may also want to look at The Unscrambler by Camo. Depends on whether you are model building or straight identification of compounds. We do the former and do much of analysis using purpose written script in MatLab after using GRAMS to preprocess spectra.
GRAMS is very good. It´s very easy and intuitive and have all applications you need to analize the spectra.
Peack fit is very good for the fit and analysis the Raman and FTIR spectra
Many answers above which sound good.
Think about home made macro (Opus is OK for Bruker) that are very useful for data pretreatment to feed next steps.
Peakfit is easy to handle for spectra decomposition with different options (I use second derivative) to plan the components first guesses.
Unscrambler is OK for multivariate analysis and easy to interpret graphic outputs.
The whole make a lot of money. so we have now turned to the R software (free, open source) which do the whole thing and a lot of routines are available for spectral data treatment : data pretreatment, truncatate, derivative, decomposition, GA - LDA or GA-RPLS for variables reduction, and more. All free but your time to adapt the existing routines.
Thanks very much for all of you. I already use origin 9 but I didn't find it too good. Ominic is a very good software I work with before but know I have no source for it. So kindy please if anybody has a line to download OMINIC it would be very nice
Hi Samha
There are several that you can use.
Unscrambler, SIMCA, Matlab, R, JMP, and add in in Excel.
Do you really want to make peak deconvoultion (i.e. narrowing bands) or peak decomposition (resolve them in heigth, position and half-band width) ?
Mrs/Miss Elshabrawy,
Please pay attention to the following discussion:
'To deconvolute the infrared spectral band, what is the best software that gives accurate results especially for carbonyls?' (http://www.researchgate.net/post/To_deconvolute_the_infrared_spectral_band_what_is_the_best_software_that_gives_accurate_results_especially_for_carbonyls2)
soft ware like gaussian 09 with gauss view are good while using those ir-raman spectrum that spectrum are gas spectrum u must match experimental spectrum
For multivariate analysis you can use the Unscrambler software (CAMO) or R core tool boxes. If you want to make spectrum decomposition Peakfit is nice.
Tell us more of the kind of spectral treatment you need
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/
R core is the best environment to design all your needs for spectral data treatment. Many dedicated tools !
Unscrambler from Camo is great for PCA and outlier detection
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