| PLSplus/IQ Experiment Manager
PLSplus/IQ’s unique Experiment Manager organizes 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.
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