The world leader in serving science 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  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. TQ Analyst Tab System

5  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. Suggest Feature

6 Suggesting the Method

7  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 Explain Feature

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9 Shutting Off Automatic Help Topics

10  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. TQ Analyst Tab System

11  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 Description Tab

12 Description Tab

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

14  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 Component Tab

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

16  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 Standards Tab (1)

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  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. Regions Tab

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  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 Editing Regions

25 Edit Regions

26 Calibration Window

27 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. Suggest and/or manually edit

28  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. Other Tab

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

30 SMLR “Other” Tab  SMLR has several unique parameters

31  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. Report Tab

32 Information to Report

33  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. Conclusions