SpectraLab (SpLab) software package is a universal tool for advanced data analysis in (bio)chemical spectroscopy and kinetics. The core of SpectraLab was written by me in 1988-1991 for an Apple-II computer running under CP/M DOS. The MS-DOS version of SpectraLab that incorporates spectral deconvolution and principal component analysis functions was designed in 1992-1993. It's general design and basic algorithms are described in (Davydov, et al, 1995). Please, refer to the above publication if you use the package in your work. Since then, SpectraLab went through several major improvements and substantial re-design and, finally, has been transferred to the Windows platform. However, the algorithmic base and the general architecture of the package remained basically the same.
The current version of the package is written with the use of Win32Forth and Delphi® (vers. 7). It runs under Windows-98 and higher (up to Windows 10). The program is designed to manipulate with a set of up to 132 spectra (or kinetic traces, or any other kind of two-dimensional data sets) simultaneously. It allows easy manipulations and arithmetic operations with traces (add, subtract, divide, take a derivative, etc). It also has utilities for smoothing, re-sampling (including interpolation), automatic baseline correction and manual editing. The spectral analysis section of SpectraLab includes multi-dimensional least-square fitting algorithm, which allows to approximate a spectrum with a linear combination of spectral standards (spectral prototypes) and a polynomial function (to compensate for the turbidity component). In combination with a set of prototypical spectra of absorbance of the high-spin, the low-spin and the P420 states of cytochromes P450 (which are included with the package for several different P450 species) it allows quantitative determination of the concentration of the respective states of the enzyme. The program also includes the Principal Component Analysis (PCA) engine, which is used in global analysis of the spectral changes in the series of spectra obtained in titrations, kinetic experiments, etc. It allows for automatic correction of the changes in turbidity, absorbance of the titrant, or fluctuation of the baseline during the experiment. SpectraLab also includes a powerful, Forth-based scripting language. Program also incorporates non-linear least square fitting routines (based on Marquardt and Nelder-Mead algorithms) which allow fitting of the data sets (including global fitting of three-dimensional sets) to a number of predefined functions, such as Michaelis-Menten, Hill, or 'Tight-Binding' equations, sum of exponents, second order kinetics, etc. The package thus includes most of the mathematical tools needed in the routine work in biochemical spectroscopy and enzyme kinetics. The program is menu-driven and (mostly) self-explanatory. Help system is still in the process of development. The present version contains the basic information on the program architecture, features and user interface. Description of the scripting language will be added soon.
To use the program you need to download the ZIP file through the link below. To install the program you must create a new empty folder (like C:Splab32 or C:Program FilesSplab32) and unpack the entire content of the ZIP-file into this folder. This will also create sub-folder STANDARDS which contains a collection of spectral standards used in spectral analysis. It includes the files with the (micromolar) extinction coefficients specific to cytochromes P450 3A4, 2B4, 2B6, P450BM-3, P450cam, P450eryF and CYP261C1 (P450-SS9). You may also find there the spectral standards of P450 reductases - rat liver NADPH-P450 reductase (CPR) and the flavin domain of P450BM-3 (BMR)
The main file of the package is SPLAB-MMX.EXE. You may now double-click on this file to start the program. You may also create a link to this file on your desktop.
Please send me your questions by e-mail and I will try to find time to answer them. I will appreciate any comments, suggestions and bug reports.