Openspectralworks - "a suite of Programs for viewing, editing, and manipulating spectral data"
OpenSpectralworks is a suite of programs for viewing and manipulating
digitized spectroscopic data, i.e. data consisting of an optical
measurement such as light absorbance as a function of wavelength or energy
of the light (or other radiation) involved. It is most useful for
those spectroscopies for which the Lambert-Beer law or an analogous
Two problems are of special interest to the initiating author:
1. Linear LS fitting of experimental spectra to linear combinations of known basis spectra to determine the composition of a mixture (and its changes with time).
( This is the "spectrum reconstruction method" (SRCM) of Naqvi et al. Spectrochimica Acta Part A 60 (2004) 2783-2791)
2. Global fitting of multi-wavelength, multi-spectral data ("3D data") to thermodynamic or kinetic models to determine the parameters involved and the spectra of the different model components..
Examples are potentiometric or pH titrations data, and multiexponential fitting.
Getting Started with scanedit (pdf).
project description submitted to SF at initiation of the project.
Digitized Spectra as vectors in n-dimensional space, where n is the number of sampling points.
Tutorial: Linear analysis of absorbtion spectra: from Warburg&Christian to Singular Value Decomposition.
Demo version of linear LSQ analysis using MS-QuicBasic compiled programs.
Now the demo is available for all four versions- see "gettingStarted.pdf" at the above link.
Application- Fitting the difference spectra of the cytochromes of mitochondrial RespiratoryComplex III.
About the name- OpenSpectralWorks .
Screenshot of gui for setting up LSQ fitting in VB version.
Maintainer contact information:
Edward A. Berry
eaberry at users.sourceforge.net
eaberry1 at gmail.com