Features

DESIGN OF EXPERIMENTS Full factorial Fractional factorial Central composite Plackett-Burman Mixture design Desirability Function PATTERN RECOGNITION PCA HCA MULTIVARIATE CALIBRATION MLR PCR PLS CLASSIFICATION MLR-DA PCR-DA PLS-DA

TOOLS Leave-one-out cross-validation‎ Test set selection Data plot Build dataset from .bmp molecules for MIA-QSAR Variable Importance in Projection (VIP) PRE-PROCESSING Mean center Autoscale Smoothing/derivative Normalization Multiplicative scatter correction Spectral (absorbance/transmittance) Standard Normal Variate IMPORT DATA .txt .dat .csv .bmp