User Guide to SIMCA 13.Pdf

User Guide to SIMCA By MKS Umetrics Version 13 1992-2012 MKS Umetrics AB, all rights reserved Information in this document is subject to change without notice and does not represent a commitment on part of MKS Umetrics. The software, which includes information contained in any databases, described in this document is furnished under license agreement or nondisclosure agreement and may be used or copied only in accordance with the terms of the agreement. It is against the law to copy the software except as specifically allowed in the license or nondisclosure agreement. No part of this user guide may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopying and recording, for any purpose, without the express written permission of MKS Umetrics. Umetrics patents and trademarks: OPLS/O2PLS®, SWE-9802229-6, USA-6754543, SEQUENTIAL MODELING, USA-7523384 OSC®, SWE-0000563-7, USA-6853923 DESIGN SPACE USA-8086327 PLS-TREE®, Pending RED - MUP®, VALUE FROM DATA®, OPLS®, O2PLS®, O2-PLS®, OPLS-DA®, O2PLS-DA™ PLS-TREE™, S-PLOT™, EZinfo®, SBOL®, FABSTAT®, BATCH FINGERPRINT®, SIMCA®. ID #2043 User guide edition date: April 23, 2012 AN MKS COMPANY MKS Umetrics AB Stortorget 21 SE-211 34 Malmö Sweden Phone: +46 (0)40 664 2580 Email: [email protected] Welcome Welcome to the user guide for SIMCA 13. This is your guide to SIMCA and its capabilities. This user guide does not include in-depth background material to multivariate data analysis. For such information, see the book Multi- and Megavariate Data Analysis. Content The help is parted into 16 chapters, two appendices, and a reference list. 1. How to get started 2. Introduction to multivariate data analysis 3. Overview of SIMCA 4. Quick Access Toolbar 5. File 6. SIMCA import 7. Home 8. Data 9. Batch 10. Analyze 11. Predict 12. Plot/List 13. View 14. Plot and list contextual tabs 15. SIMCA-P+ 12 features - where to find them 16. Help 17. Appendix A: Statistics 18. Appendix B: Preprocessing 19. References Assumed prior knowledge We assume that you are already familiar with Windows. You should be familiar with the topics discussed in your Microsoft Windows User's Guide, including how to use the mouse to select, click, shift-click, control-click, press, drag, and choose from a menu or tab. You should also know how to search through folders to find files. Contents How to get started 1 Introduction.................................................................................................................... 1 License information ....................................................................................................... 1 What is in the package ................................................................................................... 1 System requirements ...................................................................................................... 2 Installation ..................................................................................................................... 2 Registration and activation .................................................................................................. 2 Starting SIMCA ............................................................................................................. 2 SIMCA projects ............................................................................................................. 2 Work process for regular projects .................................................................................. 3 Creating a new project by importing a dataset .................................................................... 4 Viewing and preprocessing the data .................................................................................... 4 Specifying the workset ........................................................................................................ 5 Specifying and fitting the model ......................................................................................... 6 Reviewing the fit and performing diagnostics ..................................................................... 7 Using the model for predictions .......................................................................................... 7 Work process for batch modeling .................................................................................. 8 Batch project overview...................................................................................................... 10 Introduction to multivariate data analysis 13 Introduction.................................................................................................................. 13 Process data analysis .................................................................................................... 13 Process data properties ...................................................................................................... 14 Batch data analysis ...................................................................................................... 15 Batch data properties ......................................................................................................... 16 Reorganization of 3D table before import ......................................................................... 16 Traditional data analysis: One or two variables at a time ............................................ 17 Multivariate approach .................................................................................................. 18 Summarizing a set of process variables ............................................................................. 18 Summarizing batch data .................................................................................................... 18 PCA - Principal Component Analysis ............................................................................... 19 PLS - Partial Least Squares Projections to Latent Structures ............................................ 19 OPLS and O2PLS - Orthogonal Partial Least Squares ...................................................... 20 Batch modeling in SIMCA ................................................................................................ 20 Conclusion ................................................................................................................... 26 Overview of SIMCA 27 Introduction.................................................................................................................. 27 Application icon and symbol ....................................................................................... 27 Projects ........................................................................................................................ 27 Datasets ............................................................................................................................. 28 Workset ............................................................................................................................. 28 Models .............................................................................................................................. 28 SIMCA window ........................................................................................................... 29 SIMCA ribbon description ........................................................................................... 30 v User Guide to SIMCA License information .......................................................................................................... 30 Ribbon ......................................................................................................................... 31 Quick Access Toolbar ....................................................................................................... 31 File tab .............................................................................................................................. 31 Home ................................................................................................................................. 32 Data ................................................................................................................................... 33 Batch ................................................................................................................................. 34 Analyze ............................................................................................................................. 35 Predict ............................................................................................................................... 36 Plot/List ............................................................................................................................. 36 View .................................................................................................................................. 37 Tools contextual tab .......................................................................................................... 38 Layout contextual tab ........................................................................................................ 39 Marked Items contextual tab ............................................................................................. 40 Help ................................................................................................................................... 41 Shortcut menu .............................................................................................................

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