The world leader in serving science TQ ANALYST SOFTWARE Putting your applications on target.

The world leader in serving science

TQ ANALYST SOFTWARE

Putting your applications on target

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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?

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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.

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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

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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

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Suggesting the Method

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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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Explain Feature

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Shutting Off Automatic Help Topics

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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

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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

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Description Tab

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Many pathlength options are available.

Pathlength Tab

Undecided option allows TQ to predict a selection.

Information below Pathlength Type changes with type.

SNV option.

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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

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Component information must be entered before further tabs can be completed

Components Tab

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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)

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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

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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

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Standards Tab

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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.

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Spectra Tab

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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

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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.

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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

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Edit Regions

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Calibration Window

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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

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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

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Example “Other” Tabs

PLS

Similarity Match

Search Standards

Discriminant Analysis

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SMLR “Other” Tab

SMLR has several unique parameters

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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

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Information to Report

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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