Software for Rman or IR Spectra

By m_bond at Wed, Nov 26 2008 1:02am |

Hey,

I am looking for a programm that allows me to work on my raman and IR Spectra (mostly a spc file)
Are there any ideas? I am thinking about a simple programm in the normal mac style (like iNMR)
It can be also a programm that makes simple plots but for example in Raman I need a baseline correction etc.

Thanks for evry tip.

matthias

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Mon, 2008-12-01 21:15 — aaf

raman and general spectral fitting software

I use and like Fityk written and maintained by Marcin Wojdyr. There are some problems with the software running on a Mac post version .8.2, but up to that point it runs quite well. I am not sure on SPC file support, but it can read data in tab or csv formats as well some other spectroscopy specific types (spe, uxd, dat (Rigaku) and some others). The program has several peak fitting routines, background subtraction, and a variety of fitting algorithms built in and can accept user defined functions.

I don't know the protocol for leaving websites in comments here, but it's readily available via Google.

Mon, 2008-12-15 08:08 — m_bond

Thanx for you response. I

Thanx for you response. I have tried the program. But I cant open my files. They are normal txt files but I get all the time an error message fityk.
EDIT:
I get it to open normal txt files. Also the baseline correction is quite fine. But I haven't found a simple option to select a peak and he give me the exact high of the peak or an option where I select a distance on my x-axis and he does an integration of the peak in this distance.
Anybody have any ideas?

Fri, 2008-12-19 05:20 — Chemical haggis

Ir Spectra reader for Mac

I've tried numerous programs for loading up text files containing IR data but so far none of those has been ideal. Probably the best is Plot for Mac (donationware). The interface is not overly pretty and the annotation of peaks has to be done manually, and it is slightly buggy but it does output reasonable looking spectra from plain text data files (usually easily exported from most ir systems) with the option to reverse the X axis. Does anyone know of anything better at a reasonable price?

Fri, 2008-12-19 06:45 — m_bond

Plot and alternatives

Hi Chemical haggis
now the workflow which I am using is that I use Fityk for the baseline correction (I don't understand how to do it with plot) and than I am using plot for the integral calculation and other stuff.
I find this combination is the best but if you can tell me how to do the baseline correction in plot it will be nice.
Other program I haven't really found. There is Igor Pro which is not to expensive but I haven't tried it and cant say if it will be a nice way for these kind of stuff.

Nice holiday!

Fri, 2008-12-26 17:29 — Ungenious

Maybe...

I'm not savvy with exactly what format you're using, but you can try DataGraph. It's available from http://visualdatatools.com/

I believe there is a trial version, but I would recommend purchasing it. If you pay the 40 bucks, you can use their Framework. This allows you to program your own quick little OS X application that can do exactly what you want. I've used it extensively to help automate specific data analysis and to combine visuals with personalized calculations. In terms of 2D graphs, I don't think you can get anything that looks nicer.

They also created DataTank, but I haven't had a chance to use it very much.

Sat, 2009-07-18 13:05 — m_bond

Still not found the right program

With Data Graph you can't fit or normalize spectras.
I didn't really find a good program. Plot isn't so bad, but a lot of function doesn't really work. So if anybody have other suggestions about this problem of a missing program for analysing raman spectras, pleas let me know.