PLSplus IQ’s Experiment Manager organises all your calculated data with a copy of your original raw calibration data (spectra and constituents) into one Training Data File. The Experiment Manager also keeps a running history of all attempted calibration models and can easily clone your experiments to try multiple variations of similar conditions.
The Experiment Manager includes the most popular multivariate algorithms (PLS-1, PLS-2 and PCR) as well as qualitative methods including PCA for performing simple data exploration and visualization. Thermo Galactic’s PCA/MDR discriminant analysis algorithm is also included for constructing complete models of spectra without any constituent information.
Advanced diagnostics such as Self Prediction, Leverage Validation and Cross Validation will help you in determining the correct calibration model. In fact, sample rotations can be set for one or more samples at a time using different ordering options to give the best distribution during cross validation. Individual samples and constituents can be marked as outliers to create better calibrations after pilot experiments have been run and analyzed. In addition, the highly optimized code insures that the calculations are fast.
PLSplus/IQ offers many preprocessing algorithms to help remove undesirable variations from your data before it is used in any calculations. A visual spectral region editor provides easy click-and-drag region selection. Superimpose data set variance or constituent correlation spectra on top of the raw or processed spectra for optimal region selection.