The UnscramblerTutorialsBy CAMO

The Unscrambler

Tutorials

By CAMO Process AS

This manual was produced using ComponentOne Doc-To-Help? 2005 together with Microsoft? Word. Visio and Excel were used to make some of the illustrations. The screen captures were taken with Paint Shop Pro.

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Restrictions Information in this manual is subject to change without notice. No part of the documents that build it up may be reproduced or transmitted in any form or by any means, electronic or mechanical, for any purpose, without the express written permission of CAMO Process AS.

Software Version This manual is up to date for version 9.5 of The Unscrambler?. Document last updated on March 17, 2006.

Copyright ? 1996-2006 CAMO Process AS. All rights reserved.

Contents

Tutorials

1

Tutorials: Read First ...........................................................................................................................1 What is in the Tutorials? ....................................................................................................... 1 How To Use the Tutorials ..................................................................................................... 2

A Simple Example of Calibration (Tutorial A)................................................................................... 3 Description of Tutorial S....................................................................................................... 3

Starting The Unscrambler ..................................................................................................... 4 Tutorial A - Opening the Data File........................................................................................ 4 Tutorial A - Define Sets ........................................................................................................ 5 Tutorial A - Univariate Regression ....................................................................................... 7 Tutorial A - Calibration .........................................................................................................8

Tutorial A - Interpret Results ................................................................................................ 9 Tutorial A - Prediction ........................................................................................................ 12 Tutorial A - Evaluation of Predictions ................................................................................ 12 Tutorial A - Recalibration with Proper Validation .............................................................. 14 Tutorial A - Plotting Options............................................................................................... 15

Quality Analysis with PCA and PLS (Tutorial B)............................................................................ 18 Description of Tutorial B .................................................................................................... 18 Tutorial B - Insert Category Variables ................................................................................ 20 Tutorial B - Check Variable Sets.........................................................................................22 Tutorial B - Define Sample Sets.......................................................................................... 23

Tutorial B, Problem I: Find the Main Sensory Qualities..................................................... 23 Tutorial B - Make a PCA Model .........................................................................................23 Tutorial B - Interpret the Residual Variance for PCA .........................................................24 Tutorial B - Interpret the Variance Plot in the PCA Overview............................................ 25 Tutorial B - Interpretation of the Score Plot........................................................................ 26 Tutorial B - Interpretation of the Correlation Loadings Plot ............................................... 28

Tutorial B - Interpretation of Scores and Loadings ............................................................. 29 Tutorial B - Interpretation of the Influence Plot .................................................................. 30 Tutorial B, Problem II: Explore the Relationships between Instrumental /Chemical Data (X) and Sensory Data (Y).................................................................................................... 30 Tutorial B - Make a PLS Regression Model .......................................................................30

Tutorial B - Interpretation of the Warning List ................................................................... 32 Tutorial B - Interpretation of the Variance Plot................................................................... 33 Tutorial B - Interpretation of the Score Plot........................................................................ 34 Tutorial B - Interpretation of the Loadings and Loading Weights Plot ............................... 34 Tutorial B - Interpretation of the Predicted vs Measured Plot............................................. 35

Tutorial B, Problem III: Predict User Preference from Sensory Measurements.................. 36 Tutorial B - Make a PLS1 Regression Model ..................................................................... 36 Tutorial B - Interpretation of the Regression Overview...................................................... 37 Tutorial B - Interpretation of the Regression Coefficients .................................................. 39 Tutorial B - Open Result Matrices in the Editor.................................................................. 40

Tutorial B - Export Unscrambler Models............................................................................ 41 Tutorial B - Predict Preference for New Samples ............................................................... 42 Tutorial B - Interpretation of Predicted with Deviation ...................................................... 43

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Tutorial B - Check The Error in Original Units (RMSEP).................................................. 43 Spectroscopy and Interference Problems (Tutorial C) ...................................................................... 45

Description of Tutorial C .................................................................................................... 45 Tutorial C - Read Data File and Define Sets .......................................................................46 Tutorial C - Plot Raw Data.................................................................................................. 47 Tutorial C - Univariate Regression...................................................................................... 48 Tutorial C - Calibration .......................................................................................................49 Tutorial C - Identify Outliers............................................................................................... 50

Tutorial C - Recalibration with Outliers Removed.............................................................. 50 Tutorial C - Study the Residual Variance............................................................................ 51 Tutorial C - Interpretation of the Calibration Model ...........................................................52 Tutorial C - Study the Predicted vs Measured Plot ............................................................. 53 Tutorial C - Multiplicative Scatter Correction (MSC) ........................................................ 53

Tutorial C - Check the Error in Original Units: Root Mean Square Error (RMSE) ............ 56 Tutorial C - Predict New MSCorrected Samples ................................................................ 57 Tutorial C - Check List for Spectroscopy Calibration.........................................................58 Experimental Design: Screening and Optimization (Tutorial D)...................................................... 60 Description of Tutorial D .................................................................................................... 60

Tutorial D - Build a Screening Design ................................................................................ 61 Tutorial D - Estimation of the Effects ................................................................................. 62 Tutorial D - Building an Optimization Design .................................................................... 64 Tutorial D - Computation of the Response Surface............................................................. 65 SIMCA Classification (Tutorial E) ................................................................................................... 69 Description of Tutorial E..................................................................................................... 69

Tutorial E - Re-format Data Table ...................................................................................... 69 Tutorial E - Graphical Clustering Based on Score Plots ..................................................... 70 Tutorial E - Make Class Models.......................................................................................... 71 Tutorial E - Classify Unknown Samples ............................................................................. 71 Tutorial E - Interpretation of Classification Results ............................................................ 72

Tutorial E - Diagnosing the Classification Model ............................................................... 73 Interacting with Other Programs (Tutorial F) ................................................................................... 75

Description of Tutorial F..................................................................................................... 75 Tutorial F - Import Spectra from an ASCII File.................................................................. 75 Tutorial F - Import Responses from Excel .......................................................................... 76

Tutorial F - Insert Category Variable .................................................................................. 77 Tutorial F - Define Sets.......................................................................................................77 Tutorial F - Make a PLS Model .......................................................................................... 78 Tutorial F - Inserting Plots into Word ................................................................................. 79 Tutorial F - Export ASCII-MOD File.................................................................................. 79

Tutorial F - Export Data to ASCII File................................................................................ 79 Experimental Design: Mixture (Tutorial G) ..................................................................................... 81

Description of Tutorial G .................................................................................................... 81 Tutorial G - Build a Simplex Centroid Design .................................................................... 82 Tutorial G - Import Response Values from Excel ............................................................... 83

Tutorial G - Check Response Variations with Statistics...................................................... 84 Tutorial G - Model the Mixture Response Surface with PLS.............................................. 85 Three-Way PLS Analysis of Fluorescence Spectra (Tutorial H) ...................................................... 89 Description of Tutorial H .................................................................................................... 89 Tutorial H - Toggle 3D Layouts in the 3D Editor ............................................................... 90 Tutorial H - Plot 3D Data .................................................................................................... 91

Tutorial H - Define a Primary Variable Set and a Secondary Variable Set .........................92 Tutorial H - Build a Three-Way PLS Regression model ..................................................... 93 Tutorial H - Find an Outlier and Recalculate ...................................................................... 93 Tutorial H - Interpret a Three-Way PLS Regression Model ............................................... 94

Multivariate Curve Resolution of Dye Mixtures (Tutorial I) ............................................................ 98 Description of Tutorial I...................................................................................................... 98

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The Unscrambler Tutorials

Tutorial I - Plot Raw Data ................................................................................................... 99 Tutorial I - Run MCR with Default Options .......................................................................99

Tutorial I - Plot MCR results............................................................................................. 100 Tutorial I - Interpret MCR results...................................................................................... 101 Tutorial I - Run MCR with Initial Guess........................................................................... 101 Tutorial I - Validate the Estimated Results with Reference Information .......................... 102 Tutorial I - Import an MCR Result Matrix........................................................................ 102 Constraint Settings in Multivariate Curve Resolution (Tutorial J) ................................................. 104

Description of Tutorial J.................................................................................................... 104 Tutorial J - Estimate the Number of Pure Components and Detect Outliers with PCA .... 104 Tutorial J - Run MCR With Default Settings .................................................................... 105 Tutorial J - Tune the Model's Sensitivity to Pure Components ......................................... 106 Tutorial J - Run MCR with a Constraint of Closure .......................................................... 107

Tutorial J - Remove Outliers and Noisy Wavelengths with "Recalculate" .......................108 Tutorial C - Illustrations.................................................................................................................. 110 Tutorial D - Illustrations ................................................................................................................. 119 Tutorial E - Illustrations.................................................................................................................. 126 Tutorial F - Illustrations.................................................................................................................. 130

Tutorial G - Illustrations ................................................................................................................. 133 Tutorial H - Illustrations ................................................................................................................. 143 Tutorial I ? Illustrations .................................................................................................................. 155 Tutorial J - Illustrations................................................................................................................... 164

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