SpectraLab (SpLab) is a universal tool for advanced data analysis in (bio)chemical spectroscopy and kinetics. The program is designed to manipulate a set of up to 132 spectra (or kinetic traces, or any other kind of two-dimensional data sets) simultaneously. It allows for 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 approximating a spectrum with a linear combination of spectral standards (spectral prototypes) and a polynomial. This feature allows for quantitative determination of concentrations of individual components in a mixture. The program also includes the Principal Component Analysis (PCA) engine, which is used in global analysis of spectral changes in series of spectra obtained in spectral titrations, kinetic experiments, etc. It allows for automatic correction of changes in turbidity, absorbance of the titrant, or fluctuation of the baseline during the experiment. Program also incorporates non-linear least regression routines based on Marquardt and Nelder-Mead algorithms. It allows fitting of the data sets (including global fitting of three-dimensional data sets) to various predefined functions, such as Michaelis-Menten, Hill, or "Tight-Binding" equations, sum of exponents, second order kinetic equation, 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. In addition, the software also implements a powerful, Forth-based scripting language.
Besides the stand-alone version, the software is also available in several instrument-specific versions incorporating instrument control and data aquisition functions for the following instruments:
In addition to full (read and write) support for the above formats, the program also supports reading of GRAMS (Thermo Galactic) .SPC and NanoDrop .NDV files. Reading of .CSV files allows seamless processing of the files generated by EI-900 fluorometer, Voyager mass-spectrometer and Genesis spectrophotometer.