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TQ Analyst Gamal A. Hamid
| Date post: | 14-Apr-2017 |
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TQ AnalystGamal A. Hamid
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Contents
• Introduction
• Software contents
o Menu Bar
o Tool Bar
o Parameter Tabs
o Action & Option buttons
• Getting started
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Introduction
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TQA Software
• TQ Analyst is a standard Windows application .
• The software offers a complete selection of
qualitative and quantitative analytical techniques.
• It contains all of the algorithms that are typically used
for calculating component concentrations and
classifying spectra based on a set of standards.
TQA
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Quantitative Analysis
• Infrared spectroscopy is most often used for
qualitative identification.
• An unknown material can be determined by
comparing the infrared spectrum acquired on this
sample to the spectra of known compounds.
• Analysis of the infrared spectral band intensities as a
function of solute concentration provides a
straightforward means for determining the
concentration mixture components.
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Software
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Software Contents
The main components of software :-
I. Menu Bar
II. Tool Bar
III. Parameter Tab
IV. Action Buttons
V. Option Buttons
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Analyst Window
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I. Menu Bar
• The menus provide useful commands for working with
method files and spectral data.
• You will also find a menu of diagnostic commands that can
be used to evaluate a method as you develop it.
• Within each menu, the commands are grouped according to
their related functions
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1. File Menu
• Displays the commands used to create,
open, save, and print methods from TQ
Analyst and to save a TQ Analyst spectrum
in a file on your disk.
• It also explains how to open and run a
completed TQ Analyst method from other
applications and to move method files from
one computer to another.
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2. Edit Menu
• Default Method Path to specify a default
directory path for opening and saving.
• Default Spectrum Path to specify a default
directory path for opening and saving spectra
• Options You can customize the way TQ Analyst
displays certain windows and dialog boxes by
setting options.
• Edit Menu lets you create custom Menu
containing buttons for quickly initiating
commands.
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3. View Menu
• Display Setup to specify how spectra to be displayed
• Stacking spectra is useful when you are comparing
spectra that are significantly different.
• Hide Spectra to hide the selected spectra from view.
• Full Scale to adjust the vertical scale of the spectra .
• Common Scale to display all the spectra using the
same Y-axis
• Match Scale ,All the spectra in the window are
displayed using the Y-axis limits .
• Offset Scale to display the spectra vertically offset
from each other, Separating the spectra.
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View Menu
• Display Limits to specify the X-axis and Y-axis display limits.
• Automatic Full Scale automatically displays the spectra full.
• Absorbance at a frequency is defined by the equation
A = log(100/%T)
• Transmittance IR energy transmitted through the sample.
%T = (S/B)*100 where S is IR intensity
B is IR intensity without a sample in place (background).
• Retrieve Interferogram to display the interferogram for the
selected spectrum in the active spectral window.
• Reprocess to transform the interferogram data for the selected
spectra using different transformation parameter.
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4. Diagnostic Menu
• The Eigenanalysis to start the Eigenanalysis diagnostic
routine.
• The Principal Component Spectra to start the Principal
Component Spectra diagnostic routine.
• The Pairwise Concentration to start the Pairwise
Concentration diagnostic routine.
• The Spectrum Outlier to start the Spectrum Outlier
diagnostic routine.
• The Pure Component Spectra to display the synthetic pure
component spectrum for each component in a quantitative
method and one pathlength spectrum.
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Diagnostic Menu 2
• The Statistical Spectra to generate a series of synthetic
spectra that illustrate the variation present in the standards
and, for quantitative methods, the spectral regions that
correlate with changes in component concentration.
• Select Standards if you need help choosing appropriate
standards for a quantitative.
• The Cross Validation to start the Cross Validation
diagnostic routine.
• The External Validation to start the External Validation
diagnostic routine.
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Diagnostic Menu 3
• The Residual Spectra to quantify a spectrum using the active
method and then display the residual spectrum or spectra for the
spectrum that was quantified.
• The Multiple Quantify to quantify two or more spectra and
store the calculated results in a format that is accessible to other
applications.
• The Multiple Summary to quantify two or more spectra and
store a summary of the results in a format that is accessible to
other applications,
• The Quantify Sequence or Map calculate component
concentration values from a sequence (*.srs) or map (*.map) file.
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Diagnostic Menu 4
• The Principal Component Scores to start the Principal
Component Scores diagnostic routine.
• The PRESS to start the PRESS diagnostic routine.
• The Factor Loading to start the Factor Loading diagnostic
routine.
• The Leverage to start the Leverage diagnostic routine.
• The Loading Spectra to start the Loading Spectra diagnostic
routine.
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5. Window Menu and Help
• The Window menu show the names of the TQ
Analyst windows that are currently open and allow
you to make an open window active.
• Use this command to display the version number for
your TQ Analyst software
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II. Tool Bar
The toolbar allows you to perform operations with the
current method.
1. Calibrate
2. Quantify
3. Explain
4. Performance Index
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1. Calibrate
• To analyze a set of calibration standards
in order to calculate a method model for
predicting component concentrations in
unknown samples.
• The first time you calibrate a method, the
software calculates a performance index,
which appears next to the Close button
on the toolbar.
• If you change the method and then
recalibrate
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2. Quantify
• Using the calibration method to
analyze the unknown samples .
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3. Explain
TQ Analyst Explain Help
• Explain Help for TQ Analyst tab features
• Explain Help for TQ Analyst Diagnostics
• Explain Help for the Region Selection task window
• Explain Help for the Corrections task window
• Explain Help for the Calibration Results window
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4. Performance Index
• The performance index for the previous calibration as well
as the index for the new calibration.
• If your method has no validation standards, the symbol
"N/A," meaning "not available," is displayed in the toolbar
instead of a performance index.
• The indicator to the right of the performance index tells
whether the selected method is calibrated.
• If the method has never been calibrated, the bar is red and
the message reads "uncalibrated." After the first calibration,
the bar turns green and the "calibrated" message appears.
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III. Parameter Tabs
• Method parameters are grouped by function.
• Each group of parameters is contained on a file card which has a tab that is always visible
at the top of the method window.
• To display a group of parameters, click the corresponding tab.
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IV. Action Buttons
• These buttons, called "action buttons," allow you to perform tasks related to the
selected tab.
• For example, the "Suggest" button shown in the illustration below may be used to help
you set the Analysis Type parameter on the description tab.
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V. Option Buttons
• Some parameters, such as the Analysis Type and
Pathlength Type, provide a group of option buttons
and allow you to select only one of the available
options.
• You can select an option from a group of option
buttons by using the mouse to click the
corresponding button.
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1. Description Tab
• Use the parameters on this tab to enter general information
about your method.
• A method can be described by its title, developer, revision
number, revision date, and analysis type.
• If you need help choosing the proper analysis type for your
samples, use the Analysis Type wizard. To start the wizard,
click the Suggest Analysis Type button on this tab.
• The Description tab is displayed for all analysis types.
• The information on this tab is saved automatically when you
save the active method.
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Description Action Buttons
• the "Suggest" button used to help you set the Analysis Type parameter on the
Description tab.
• If you need help choosing the analysis type, use the Analysis Type wizard. To start the
wizard, click the Suggest Analysis Type button at the top of this tab.
• Display the How To window if you are looking for quick instructions on how to use the
tools in this window to complete a task. a help window that contains information about
creating TQ Analyst methods is displayed on the screen.
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Description Options Buttons
• The Analysis Type parameter defines the type of
results the method will produce when you use it to
analyze an unknown sample spectrum and the
algorithm that will be used for the analysis.
• There are three basic types of analyses you can do
with TQ Analyst:
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Analysis Type
1. Quantitative Analysis
• Measuring component amounts or concentrations in a sample mixture.
2. Classification
• Classifying an unknown sample spectrum by finding the spectrum or group of spectra
that most closely match the sample spectrum or by verifying that the sample spectrum is
similar to the spectra in a specified group.
3. Measurement
• Measuring peak heights, peak areas, peak locations, or peak widths in a sample
spectrum or calculating the ratio of two measured peaks.
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2. Pathlength Tab
• Sample pathlength is important to quantitative
analyses because the intensities of the peaks in
a sample spectrum are determined by the
thickness as well as the composition of the
sample.
• Pathlength is important to a spectral
measurement analysis only when the
measurement data are used for quantitative or
classification purposes.
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Pathlength Action Buttons
• Use Suggest Pathlength Type if you are not familiar with the pathlength
treatments provided in TQ Analyst or need help deciding which treatment would
work best for the samples.
• Use the Advanced button to access the temperature/pressure and
dilution/extraction features of TQ Analyst software.
• Use Edit Region when you need to specify or adjust the pathlength peak for the
Internal Reference or Peak Ratio pathlength type.
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Pathlength Option Buttons
• Undecided allows you to postpone choosing the
pathlength type.
• You cannot calibrate a method when the pathlength
type is set to Undecided.
• Constant type which uses one pathlength value to
calculate component amounts or concentrations in
all of the samples to be analyzed.
• Known an option for pathlength type if you are
analyzing samples that have different but known
thicknesses.
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3. Components Tab
• The components will be listed in a table.
• Each component is described by its name and an
abbreviated name as well as the number of digits and
the unit which will be used to report its
concentration.
• Concentration limits, such as analysis limits and
acceptance limits, may also be specified for each
component.
• The Components tab is displayed only when the
Analysis Type parameter on the Description tab is set
to a quantitative analysis type,
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Components Action Buttons
• This button starts the Assess Feasibility wizard to help you determine if there is
sufficient variability in your sample data that correlates with differences in sample
composition
• Use Assess Feasibility to quickly determine if it is possible to create a calibration
model that can calculate the concentrations of the components you want to measure.
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Components Option Buttons
• Concentration / Error limits, specify analysis
limits for each component in the method.
• Use Concentration Constraints option if you know
all the components in your sample and want their
predicted concentrations to sum to a 100%.
• Use Component Interaction to indicate whether
you expect any interactions between the components
you want to measure.
• Composite Components is an additional method
component that is computed from the results for one
or more measured components.
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4. Standards Tab
• Use the parameters on this tab to describe the standards that
will be used to calibrate, validate, or correct the active method.
• The standards will be listed in a table.
• Each standard is described by its title and usage.
• Some analysis types require additional information for each
standard, such as the concentrations or amounts of the
components the standard contains or the class the standard
belongs to.
• The Standards tab is always displayed unless the Analysis Type
parameter on the Description tab is set to Measurement Only.
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Standards Action Buttons
• Suggest Standards wizard to help you select the number and component concentrations of
the standards needed to calibrate and validate a quantitative method.
• Evaluate Standards wizard to determine whether the number and component conc. of the
standards are appropriate for the components that are specified in the method.
• Open Standard to select a spectral data file to use as a standard in the active method.
• View Standards to display the spectra of selected standards in your method.
• Sort Standards to rearrange the entries in the Standards table.
• Ignore Missing Data to reassign to Ignore the usage of any method standards that contain
the PLS missing data indicator value.
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Standards Option Buttons
• Show Spectrum Title ,File Names to specify how the standards will be listed in the
Standards table and in other tables within the TQ Analyst software. You may list the
standards by their file names, their titles, or both.
• Restrict Y-axis Range to restrict the analysis of your sample spectra to a specified Y-
axis range.
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5. Spectra Tab
• Format for spectral data and to apply processing operations to the
data, such as subtraction, smoothing, and baseline correction.
• The corrections may be applied to the spectra of the method
standards as well as to any sample spectra you use the method to
analyze.
• If you want to specify more than one processing step, we recommend
setting them up in this order:
o Spectral Subtraction,
o Data Format,
o Smoothing,
o Multipoint Baseline Correction.
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Spectra Action Buttons
• View Standards button on this tab to display the selected standards before and after
the data have been processed.
• View Standards button on the Spectra tab to see the effects of a single processing
sequence, such as smoothing, derivatives, or multi-point baseline correction, on the
selected standards.
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Spectra Option Buttons
• Data Format to select a format for the
spectral data you want to analyze. “first or
second derivative spectra”.
• Spectral Subtraction allows to set up
automatic subtraction for the spectra used
with this method. Automatic subtraction
subtracts a reference spectrum from the
spectrum of each unknown sample.
• Multipoint Baseline Correction to turn on
Multipoint baseline correction and specify
what kind of correction will be used.
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6. Regions Tab
• The parameters on this tab to identify the spectral peaks or regions
• Each region is described by its index number, measurement type, measurement location,
baseline measurement type, and the locations of the baseline points.
• If you are creating a quantitative method, choosing regions that are appropriate for the
selected analysis type and that correlate best with component concentrations.
• Once the regions are selected, several iterations of calibrating the method and refining the
region limits, the measurement type, or the baseline points may be required in order to
achieve accurate quantitative results.
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Regions Action Buttons
• The Suggest Regions to starts the Regions wizard to help you select the spectral
region or regions that correlate best with the component.
• The Edit Regions to choose the proper region limits and baseline points when you
can see the spectra of the standards.
• using the Region Selection task window to specify regions rather than entering region
limits and baseline points directly into the Regions table.
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7. Corrections Tab
• Use Corrections to define a mathematical equation which will attempt to correct a
method's calibrated model for nonlinearity or bias.
• Displayed only with quantitative method type (ACLS, CLS, SMLR, PLS, and PCR.
• There are two types of corrections you may specify:
o Linearity corrections
o Bias corrections.
• The specified correction will be applied to the values calculated by the calibrated
method to bring them closer to the actual values.
• Each correction is described by its index number, component name, and the correction
coefficients for each term in the equation for the correction curve.
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Corrections Action Buttons
• The Suggest Corrections starts the Corrections wizard to help you determine
whether corrections are needed for the components in your method and, if so, the
type and degree of correction you should use.
• The Edit Corrections to display the Corrections task window for editing the
correction parameters for one or more components in your method.
• The Cross Corrections to access the features for setting up a cross correction in
your method.
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Corrections Option Buttons
• The Method Correction to specify whether the
active method will include a post-prediction
correction.
• The Correction Standards to specify whether all
of your component correction curves will be
generated from a separate set of correction
standards or from a combination of correction
standards and calibration standards.
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8. Report Tab
• Use the parameters on this tab to select the
information you want to include in the sample
reports and to turn TQ Analyst’s sample checking
features on and off.
• The Report tab is displayed for all method types.
• The information on this tab is saved automatically
when you save the active method.
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Report Option Buttons
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Creating a Method
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Basic Types of Analyses
Quantitative
• Measuring component concentrations in a sample mixture.
Classification
• Classifying an unknown sample spectrum by finding the
spectrum or group of spectra that most closely match the
sample spectrum.
Measurement
• Measuring peak heights or areas, peak locations, or peak
widths in a sample spectrum or calculating the ratio of two
measured peaks.
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Creating a Quantitative Analysis
• The File menu to create a new method window.
• The Save Method As command in the File menu
to create a method file.
• The Description tab and enter a title for your
method. Choose an option for the quantitative
analysis options on the Description tab.
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1. Quantitative Analysis
• Select the Simple Beer’s Law analysis type when
each of the components you want to measure
produces a unique peak in the spectrum of the
sample mixture.
• Select the Classic least Squares CLS analysis type
when each component you want to measure
produces a peak or combination of peaks in the
spectrum of the sample mixture, but the component
peaks overlap significantly.
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2. Pathlength
• The Pathlength tab and select an option for the
Pathlength parameter.
• The Advanced button displays a window that
allows you to access the temperature/pressure and
dilution/extraction features of TQ Analyst.
• Select Constant pathlength type if you are using a
sampling accessory that has a fixed pathlength, such
as a liquid transmission cell.
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3. Components
• the Components tab and specify the
components you want to measure and the
analysis limits for each component.
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4. Standards
• Describe the standards that will be used to calibrate, validate.
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View Standards
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5. Spectra
• Format for spectral data and to apply processing operations to the data, such as
subtraction, smoothing, and baseline correction.
• The corrections may be applied to the spectra of the method standards as well as
to any sample spectra you use the method to analyze.
• If you want to specify more than one processing step, we recommend setting
them up in this order:
o Spectral Subtraction,
o Data Format,
o Smoothing,
o Multipoint Baseline Correction.
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6. Regions
• The Regions tab to see the spectral peaks or regions
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7. Calibrate
• Click the Calibrate button on the toolbar to calibrate your method.
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8. Quantify
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9. Report
• Click the Report tab and specify the
information you want to include in
your sample reports, including any
spectrum or result warnings.
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10. Save the method
• The Save Method command
in the File menu to save your
completed method.
Thanks Gamal A. Hamid
