Gauss View can do some help.

Sorry I misunderstood. It will depends on what phase your sample is in. If it is in gaseous form, you can do the calculation using Gaussian, then interpret the results using GaussView. Compare each every peak with your experimental data, assign the transition modes. If it's liquid or amorphous solid, and you know the structure of the molecule, than use Gaussian do the calculation. And you will need to worry about the intermolecular interactions, which can be done either inpricitly or expricitly. If it's in crystal form, then you need to find symmetry and do the calculation using quantum expresso or limilar software. Most time you will need a very powerful computer to do such kinds of calculations.

There are also empirical or semi-empiical methods that may be a lot less calculation intensive.

inVia Raman microscope Renishaw providing software with the instrument. Otherwise you can use ORIGIN or peak fit software to analyze the Raman data.

Dear Pankaj!

We know well vibrational spectra (IR & Raman) are essential tool to identify the functional groups of the molecule. (1) Quantum chemical calculations are much HELPful to interpret the vibrational spectra and assign the modes unambiguously. Nowadays, many quantum chemical computation software are available

http://redandr.ca/vm3/viewmol3d_qchemprogs.htm

(2) In another way to interpret the vibrational spectra with HELP of refereed books. We can find the predicted regions of the functional groups from the following books

1. Infrared and Raman Characteristic Group Frequencies Tables and Charts by Socrates

2. Handbook of Infrared and Raman Spectra of Inorganic Compounds and Organic Salts by Nyquist et al.,

3. Characteristic Raman Frequencies of Organic compounds by Dollish et al.

4. Introduction to infrared and Raman spectroscopy by Colthup et al.

5. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules by Daimay Lein-Vien et al

Infrared and Raman both are comprehensive methods. Infrared absorption bands are depends on the change in the dipole moment of the bond and Raman bands are appears on the change in polarizability of the molecules.

You can see similar discussions in ResearchGate

https://www.researchgate.net/post/Does_anyone_know_a_good_and_free_online_database_of_IR_spectra

Dear Pankaj,

if you are intending full data processing from an 2D spectrum down to intensities of selected peaks, then you might use our SpecTools (http://spectools.sourceforge.net/). It is free-ware, LabVIEW based, so-that you can tailor it for various applications.

The capabilities are described in this publication (http://www.opticsinfobase.org/as/abstract.cfm?uri=as-67-8-949)

Best regards,

Magnus

Article Automated Quantitative Spectroscopic Analysis Combining Back...

Hello, I use WinSpec or LightView program from Princetown for data acquisitions. (those are not free). WinSpec only run for windows 32 bits (or I least the version i got). They provide some function for post-treatment analysis. LightView is particulary expensive but has a direct interface for use with MatLab for analysis.

From winspec i save ascii file then export to excel. Then I use a curve fitting program (free tool or igor 6) then I use a statistical software (matlab).

Hope it helps,

Best regards

Arno

thanku all

Did you try also Raman Tool Set? it is a free software for Raman spectroscopy data analysis: http://ramantoolset.sourceforge.net

Yes origin in the best choice because it will give you a lot of information about your spectral results, width, position, height, etc

I would like to suggest you that the Raman spectra analysis can be done by using guassian deconvolution method which can be done by using softwares like origin, fityk etc.

Among which of these free softwares, I can calculate FWHM value more easily?

Some spectral software I use or know:

- LabSpec

- Fityk

- Grafity

- Matlab

I am developing a new "Method for suppression of Raman data errors". You may optionally get the comparative results to evaluate highly improved spectra - using my method. It is necessary to include my AWMI - i.e. Algorithm Without Matrix Inversion and reach the final level. This is waiting for some shorter engagement of mine - what may be published in some cooperation with a sponsor. PS: The method is applicable to all scattered data.

Dear Pankaj

Origin Pro 8.5 software, a good tool for the Raman analysis, will provide the peak position, Lorentz band width, and the area under the Raman feature (intensity).

Regards

Suhail

Dear Trisrota Chaudhuri

I would like to suggest you that among all the softwares, Origin 8.5 is the best software to calculate FWHM value for single as well as multi peaks.

Dear Pankaj

it depends in what kinds of information you are going to extract ; assignments of modes .

I found Knowitall from Bio-Rad very helpful along with Gaussian 09 and Gausview when using CC no need to mention chemcraft

all above suggestions are great and personally I used Labspec and Grams

other suggestions ; OPUS 7.5

But from powderX software we get very good accuracy in our result,

Origin will be the best software to maneuvre the raman data.

i use raman spectroscpy although you can also use this other software from knowitallhttps://get.knowitall.com/#/types/NewAcademicLicense/FWKNK

http://www.bio-rad.com/webroot/web/pdf/spectroscopy/global/english/literature/docs/210415-Bio-Rad_KnowItAll_Raman_Spectral_Library_Datasheet.pdf

What about using the free http://Spectragryph.com optical spectroscopy software?

http://rruff.info/about/about_download.php

I have been using Grams AI for years. It is nice. Nicer than origin (according to me). It is a little expensive and support is not too good if you change your computer or OS.

For info:

https://www.thermofisher.com/tr/en/home/life-science/lab-data-management-analysis-software/application-specific-software/spectroscopy-software.html

Other than this, I always write my own code on MATLAB for preprocessing or extracting info. This option saves time if you have a lot of spectra. You can automate and have proper file and folder names after processing. Not like meas_final_2_bc_etc.asc :)

We have developed a free package called "Raman Tool Set", available at ramantoolset.sourceforge.net.

It works with 2-columns ASCII files (.txt, .dat, and others): first column is x-axis (Raman shift), second column is y-axis (intensities).

It is a stand-alone code developed with LabView, but no LabView installation is required on your computer.

Spectragryph is free and fantastic https://www.effemm2.de/spectragryph/

https://www.horiba.com/in/scientific/products/raman-spectroscopy/software/

http://raman.softwaresea.com/Windows-software-download/raman-spectroscopy

There is a software called KnowitAll you can get a free educational version. It can be used for Raman and FTIR

https://sciencesolutions.wiley.com/academic-edition/

I am not sure if this can help after a few years. In case someone is looking for the answer, I'd like to recommend OriginPro. It is well-packaged, including multi-panel graphs (You don't have to manipulate your data like in Excel). Unfortunately, it is commercial software.

There is an alternative, SciDavis (http://scidavis.sourceforge.net/). It is free and a lot like OriginPro in terms of plotting. It is nice to use, especially for those who have trouble with coding.

We are about to release such a software (open source) soon. Watch this space :-)

For interpretation of Raman spectroscopy results you can use the following link:

http://www.analyzetest.com/index.php/2021/03/17/663/