SPECFIT/32 Global Analysis Software
Product code: SPECFIT32
SPECFIT by Spectrum Software Associates is a specialised multivariate data analysis program for modeling and fitting chemical kinetics and a variety of equilibrium titration 3D data sets that are obtained from multi-wavelength spectrophotometric measurements.
Typically, such 3D data sets consist of simultaneous measurements of Absorbance vs. Wavelength as a function of an independent variable like Time, pH, or [Titrant]. However, the globalized fitting methodology can be adapted to virtually any type of experimental observations that respond linearly to sample concentration or mole fraction. Additional models for specialized experiments will be introduced in the near future.
Product Highlights
- 3D data import file converters for popular diode array and rapid-scanning kinetic instruments
- 2D series data import file converters for conventional UV-VIS-NIR, Fluorescence and FT-IR instruments
- ASCII spreadsheet and ASCII X,Y file import & export converters
- Factor analysis of 3D data by singular value decomposition (SVD)
- Expansion of the SVD basis with known spectra to solve cases with colorimetric degeneracy
- Global least squares data fitting by the Levenberg-Marquardt method
- Inclusion of known spectra as constraints on the fitting procedure
- Prediction of spectra for reactive intermediates or unknown products
- Differential equation editor for modeling of complex kinetic systems
- Speciation editor for modeling of complexation equilibrium systems
- Integral redox functions for modeling Nernstian equilibrium systems
- 3D data simulation capability for all supported chemical models
Product Features
- series data file imports and automatic SVD calculations enable users to breeze through repetitive chores
- sophisticated, object-oriented graph object automatically loads the required type of data for the requested plot or calculation
- series calculations to a common model allow users to process replicate measurements easily and automatically
- single and series data analysis reports are prepared automatically
full color 2D/3D plotting makes results easy to interpret- While such features are very important, speed is also an issue to consider, especially when processing large 3D data sets. With efficient algorithms, and fast support code in C-language DLLs, everything from file I/O to computations and graphics output is suitably smooth and fast.
In addition, the program includes a variety of color, font, line and graph zoom scaling features that provide publication quality output.
Global Fitting
The graphs depicted below illustrate a series (A -> B -> C -> D -> E), multi-exponential fit for a reaction whose kinetic processes span 4 decades in time. The experimental measurements were obtained with a rapid-scan monochromator, and imported into SPECFIT/32 with pseudo-logarithmic time steps between scans in order to provide approximately equal weighting for each kinetic process.
Each graph object can display any of the following plots:
- Absorptivity spectra (M-1 cm-1)
- Concentration profiles (M) for colored species alone
- Concentration profiles (M) for all species in the model
- Single-wavelength extraction (data + fit)
- Residuals at a single wavelength
- Residuals for the complete 3D data set
- Statistical distributions for 2D and 3D residuals
- Original or Factored data in scans, extraction and residuals plots
- Eigenvectors from SVD analysis (U×S, U, or V)
For more information or a quotation, please contact us.
