TQ ANALYST SOFTWARE

1. TQ ANALYST SOFTWARE Putting your applications on target

2. Uses of Chemometrics for Spectral Analysis • Quantitative analysis • How much of what I want is in this stuff? • Material identification and confirmation • What is this stuff and is it what I want? • Analysis of variance in a set of spectra • Is there something wrong with how this expensive box is doing its job?

3. Key Advantages of TQ • Fully integrated with OMNIC and optical bench. • Utilizes Artificial Intelligence to assist the user. • Truly easier to use with interactive help and explanations. • Optimized for vibrational spectroscopy. • Designed for real world QA/QC applications.

4. TQ Analyst Tab System • Creating a method involves stepping through the menu system and entering the appropriate information where needed. • Suggest and Explain features available every step of the way.

5. Suggest Feature • Suggest uses TQ’s diagnostic capabilities to interpret your data to choose possible values for different variables in the software. • Suggest only works if there is sufficient information present in the method parameters to perform the evaluation. • Suggest is available only on tabs where is makes sense.

6. Suggesting the Method

7. Explain Feature • Explain provides information about all aspects of the TQ Analyst software. • With Explain running(button in depressed state), any topic you click on will appear in the explain window. • Explain tells how to perform the specified function as well as why that particular selection would be used. • You can shut the automatic help feature off under Options

8. Explain Feature

9. Shutting Off Automatic Help Topics

10. TQ Analyst Tab System • Creating a method involves stepping through the menu system and entering the appropriate information where needed. • Suggest and Explain features available every step of the way.

11. Description Tab • This TAB defines: • What type of method is to be created • Is the data to be classified or quantified • Extraneous information such as title, creators name, and description text. • With a minimum amount of information available, the suggest option will evaluate the data and recommend a method type

12. Description Tab

13. Pathlength Tab • Many pathlength options are available. • Undecided option allows TQ to predict a selection. • Information below Pathlength Type changes with type. • SNV option.

14. Component Tab • Assess Feasibility option helps determine if sufficient spectral variation exists for the method to work by infrared analysis. • Name and number of components as well as units required for result labeling. • Tab changes to Classes for Classification methods • Define limits if known • Analysis Limits define range of possibilities for concentration and pathlength and are required to Suggest Standards • Acceptance Limits define range of satisfactory results • Component Interaction option

15. Components Tab • Component information must be entered before further tabs can be completed

16. Standards Tab (1) • Many function buttons. • Suggest designs standards to fill concentration space based on component ranges • Factorial or “Random” design • Evaluate tests for standard design adequacy • Open existing standards • Set spectral collection parameters • Collect standards and backgrounds • View standard spectra from table • Sort function

17. Standards Tab (2) • Option checkboxes: • Standard file display options • Titles and/or filenames • Spectral processing option • Allow spectral processing turns on Spectra tab • Option to view native or processed spectra • Y-range restriction option

18. Standards Tab (3) • Open standards as pre-existing files or run from TQ Analyst directly. • Options when opening standards: • Spectral group files can be used • Concentration data from spectral comments can be used to automatically fill in the table • Component Tab information directs type of information needed for each standard • Decide if each standard will be ignored, used for calibration, or validation

19. Standards Tab

20. Spectra Tab • Data pretreatment options: • Spectral format - native, 1st or 2nd derivative • Smoothing - none, Savitzky-Golay, Norris derivative • These functions combine with those from Pathlength, Other, & Regions tabs for total spectral pretreatment package. • Appears when “Allow spectral processing” option checked on Standards tab.

21. Spectra Tab

22. Regions Tab • Used to define spectral range(s) and baseline handling for spectra processing. • TQ Analyst will look at the standard information and suggest possible regions when Suggest button used. • Regions and baseline types selected will vary depending on method type and number of components.

23. Regions Tab • Upper table used to define region type & location and baseline type & location. • Lower table defines which region to use for a particular component.

24. Editing Regions • Allows interactive alteration of the selected regions to be used in the analysis. • Easy to make changes and test the changes in the results through re-calibration. • Palette tools available to view the spectral data in different ways. • Statistical spectra (variance, mean, correlation) • Pure component spectra • High-Medium-Low display tool or selected spectra

25. Edit Regions

26. Calibration Window

27. Suggest and/or manually edit Corrections Tab • Corrections are post-prediction mathematical “adjustments” to results. • Corrections do not affect calibration. • Can be used in all but Simple Beer’s law, classification, and Measurement only Analysis Types.

28. Other Tab • Source of unique parameters specific to a particular Analysis Type. • Appears in all but Simple Beer’s law, Undecided, and Measurement only types. • Allows for definition of required variables.

29. Example “Other” Tabs PLS Discriminant Analysis Search Standards Similarity Match

30. SMLR “Other” Tab • SMLR has several unique parameters

31. Report Tab • Report settings determine what information the user will see on report. • Can include text information such as title and filename but can also include quality check information. • Quality checks may be applied to spectral data as well as specific component.

32. Information to Report

33. Conclusions • TQ Analyst software is growing to meet expanding quantitative analysis needs. • The tab system makes method development turnkey. • The software is flexible enough to evaluate the effects of changes on the results. • Diagnostics are available to troubleshoot problems when they arise. • TQ will explain difficult concepts and suggest courses of action.