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Select an article below or watch a video to learn how to view, select and create libraries of FTIR data and how to use libraries to identify unknown sample materials.


Libraries contain lists of compounds and related information and can be purchased or created from your own data. When you perform a correlation or multi-component search, the analysis compares your sample spectrum to compounds stored in the libraries you specify in your search settings.

Use the library manager to view information about your libraries and stored compounds and to create or delete libraries.

Create a new library

Create a new library to manage your spectral data and to search against your own measured data.

To create a new library

  1. From the home screen, open the menu [ ] and select Library Manager.
  2. Open the menu and select New Library.
  3. In the New Library view, enter a name for the library and add any optional fields.
    Optional fields are used when you add spectra to a library. For example, Figure 2 shows a library with two optional fields. When adding spectra to My New Library, users can provide a batch number and compound class.

Figure 2. Name your library and customize optional fields in the New Library view.

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Touch Save to save your new library.

To create a new library

  1. From the menu bar, select Identify > New Library.
  2. In the New Library view, enter a name for the library and add any optional fields.
    Optional fields are used when you add spectra to a library. For example, Figure 2 shows a library with two optional fields. When adding spectra to My New Library, users can provide a batch number and compound class.

Figure 1. Name your library and customize optional fields in the New Library view.

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  1. Click Save to create the new library.
    Your new library is listed in the Libraries column of the library manager.

To create a new library

  1. From the home screen, open the menu [ ] and select Library Manager.
  2. Open the menu and select New Library.
  3. In the New Library view, enter a name for the library and add any optional fields.
    Optional fields are used when you add spectra to a library. For example, Figure 2 shows a library with two optional fields. When adding spectra to My New Library, users can provide a batch number and compound class.

Figure 2. Name your library and customize optional fields in the New Library view.

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Touch Save to save your new library.

To create a new library

  1. From the menu bar, select Identify > New Library.
  2. In the New Library view, enter a name for the library and add any optional fields.
    Optional fields are used when you add spectra to a library. For example, Figure 2 shows a library with two optional fields. When adding spectra to My New Library, users can provide a batch number and compound class.

Figure 1. Name your library and customize optional fields in the New Library view.

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  1. Click Save to create the new library.
    Your new library is listed in the Libraries column of the library manager.

Add spectra to a library

Add spectra to a library to use your own sample data in other Search analyses.

To add spectra to a library

  1. In the spectral view, select the spectrum to add to a library.
  2. Select Add to Library from the menu.
  3. In the Add to Library view, select a library from the Libraries column.
  4. Name the compound, specify any optional fields and touch Save. The spectrum will now be available in your selected library.

To add spectra to a library

  1. In the spectral view, select the spectrum you want to add to a library.
  2. From the menu bar, select Identify > Add to Library to open the Add to Library view.
  3. Select the library you want to add the spectrum to from the list of libraries.
  4. Make any adjustments to the spectrum information and set a name for the compound. The default name will be the measurement name used when the sample was measured.
  5. Click Save. Your spectrum is now available in the library, and you can view it in the library manager.

Extract spectra from libraries

Extract spectra from libraries to use them as references in your analyses or workflows. Extracted spectra are stored with your measurements in the database but cannot be renamed, tagged, or exported.

To extract a spectrum from a library

  1. Navigate to Library Manager.
  2. Select a compound to extract.
  3. In the toolbar, select Extract. A message confirms that the spectrum has been extracted successfully. View your measurements to find the extracted spectrum.

Delete libraries and compounds

When you delete a compound, that compound is no longer used in search analyses and is crossed out in the list of compounds. The index position of other compounds in the library is maintained.

You can delete or edit only the libraries that you have created. Commercial libraries and their compounds cannot be deleted.

CAUTION Deleted libraries and compounds cannot be recovered.

To delete a compound from a library

  1. In the Library Manager, navigate to the compound you want to delete.
  2. Right-click the compound and select Delete. In the dialog box, click Yes to confirm.

To delete a library

  1. In the Library Manager, select the library to be deleted.
  2. Click Delete in the toolbar, then click Yes to confirm.

To add spectra to a library

  1. In the spectral view, select the spectrum to add to a library.
  2. Select Add to Library from the menu.
  3. In the Add to Library view, select a library from the Libraries column.
  4. Name the compound, specify any optional fields and touch Save. The spectrum will now be available in your selected library.

To add spectra to a library

  1. In the spectral view, select the spectrum you want to add to a library.
  2. From the menu bar, select Identify > Add to Library to open the Add to Library view.
  3. Select the library you want to add the spectrum to from the list of libraries.
  4. Make any adjustments to the spectrum information and set a name for the compound. The default name will be the measurement name used when the sample was measured.
  5. Click Save. Your spectrum is now available in the library, and you can view it in the library manager.

Extract spectra from libraries

Extract spectra from libraries to use them as references in your analyses or workflows. Extracted spectra are stored with your measurements in the database but cannot be renamed, tagged, or exported.

To extract a spectrum from a library

  1. Navigate to Library Manager.
  2. Select a compound to extract.
  3. In the toolbar, select Extract. A message confirms that the spectrum has been extracted successfully. View your measurements to find the extracted spectrum.

Delete libraries and compounds

When you delete a compound, that compound is no longer used in search analyses and is crossed out in the list of compounds. The index position of other compounds in the library is maintained.

You can delete or edit only the libraries that you have created. Commercial libraries and their compounds cannot be deleted.

CAUTION Deleted libraries and compounds cannot be recovered.

To delete a compound from a library

  1. In the Library Manager, navigate to the compound you want to delete.
  2. Right-click the compound and select Delete. In the dialog box, click Yes to confirm.

To delete a library

  1. In the Library Manager, select the library to be deleted.
  2. Click Delete in the toolbar, then click Yes to confirm.

Your FTIR spectrometer and Thermo Scientific™ OMNIC Paradigm software can help you identify the chemical composition of an unknown sample. This article demonstrates how to measure and analyze a sample using infrared transmission. By “transmission” we mean that the infrared beam passes directly through the sample. Transmission is a common technique for acquiring FTIR data. This article includes a number of examples to help you build confidence in interpreting your analysis results.

You will learn how to:

  • Prepare the transmission accessory
  • Set up and run the analysis, and
  • Evaluate and confirm the results

Prepare the Transmission Accessory

To begin, make sure your transmission accessory or sample holder is inserted in the spectrometer sample compartment. Here is the Thermo Scientific™ iD1 Transmission Accessory in our Nicolet™ Summit FTIR Spectrometer.

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Remove any sample from your accessory or sample holder so the spectrometer can take an accurate background measurement when it’s ready. The iD1 accessory cover can be open or closed. (If your transmission accessory is purged with dry air or nitrogen, keep the cover closed unless you are adding or removing a sample.)

Set Up the Analysis

The next step is to set up the OMNIC Paradigm software. After you open the software, you see the dashboard in the main window. The important measurement settings are at the top.

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First, make sure the Sampling Accessory readout shows the installed accessory. If it doesn’t, reseat the accessory. Notice that the factory presets for that accessory appear under “Settings.”

Then enter a measurement name, or you can leave the suggested name, which is the exact date and time of the measurement.

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Next make sure the Analysis Type is set to Search.

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This performs a point-by-point comparison of the sample spectrum against FTIR library spectra. The quality of the output depends on the source and quality of the spectra in the selected libraries.

Finally, check the acquisition settings (sample scans, resolution and final format). The settings shown above are all good starting values for this analysis.

It’s important to note that the quality of the sample data you acquire will affect the analysis results. For example, speeding up the analysis by measuring fewer scans, or decreasing the resolution could lead to a less certain analysis result.

Consider Your Spectral Libraries

All existing spectral libraries are selected automatically by default. Choose Search Setup in the Identify menu to view or change your library selections. For this demonstration, we are using the free libraries provided with OMNIC Paradigm software and the Nicolet Summit Pro spectrometer.

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Choose Cancel to close the Search Setup window.

You can also use the Library Manager in the same menu to easily create a spectral library. Any libraries you create should be from pure materials that represent what you expect to find in your unknown samples.

The library spectra are normally the same quality or higher quality than the sample spectrum. It is also helpful if they are acquired using the same sampling technique (transmission in this case). There is no need to perform conversions such as final format, resolution or spectral range on the sample data before performing a search—the software does that for you.

Measure and Analyze the Sample

To start the analysis, click Preview and Measure Sample.

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The analysis starts with a background measurement. The only requirement for a transmission background is to remove any sample from the path of the infrared beam. The background spectrum is used to eliminate any signals in the sample data that are due to the spectrometer, your transmission accessory or sample holder, or the background environment.

The software shows a preview of the current background spectrum in the spectral pane. The examples below show typical background spectra for transmission analysis using a transmission accessory that has not been purged with dry air or nitrogen, and one that has been purged.

Figure 1. Background spectrum from a transmission accessory that has not been purged

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Figure 2. Background spectrum from a transmission accessory that has been purged

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Click Start Background Measurement.

When the background measurement is completed, its image appears in the results panel and in the spectral pane.

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To install a mounted film sample, open the cover for the transmission accessory and slide your sample or sample holder into a slot that best fits the sample or sample holder width. If your sample or holder allows it, choose a slot that is close to the beam’s focal point (for the iD1 accessory, this is roughly in the center of the sample compartment). For this demonstration, we are measuring a plastic film mounted on a sample card.

Figure 3. iD1 Transmission Accessory beam focal point

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Once a sample is in place, click Preview Sample to preview the sample data in the spectral pane.

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If the peaks in the preview spectrum are very small, try using a thicker sample. If the spectrum has no sample peaks, check that the sample material transmits energy in the infrared spectrum.

When you are ready to continue, choose Start Sample Measurement (see the previous image) and wait for the progress bar to complete. The software quickly compares the sample spectrum to the selected library spectra and shows you the results.

What’s in My Sample?

The spectral pane shows the sample spectrum along with the best matched spectrum from the selected libraries. The two spectra are overlaid with the same Y-axis scale so you can compare the results visually. (If the spectra are very similar, as in this case, there are other views that will highlight the differences. We’ll talk more about that later.) The results panel shows a list of the 5 best matched spectra, along with their match values.

Figure 4. Sample and top search result displayed together using the same Y-axis scale

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  1. Sample spectrum (red)
  2. Best match (blue)
  3. Results panel

The match values tell you how well each library spectrum matches the unknown sample. The closer this value is to 100, the better the match.

In this example, the top match has a match value that is above 85, which indicates a good match. The match value for the next spectrum in the list is well below that.

Figure 5. Match values showing a clear match

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If we look at the overlaid spectra in the spectral pane, the positions of the main peaks line up along the X-axis, and they differ only in their peak heights.

Figure 6. Overlaid spectra showing a clear match

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Click the Stack button to see the two spectra scaled to fill each Y-axis. Again, the spectra are well matched except for the slightly raised baseline in the sample spectrum’s low frequency region. As a result, we can conclude that the sample is polyethylene and the analysis is complete.

Figure 7. Stacked spectra showing a clear match

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To get more information about a spectrum in the match list, including the library it came from and its identification number, click the spectrum’s grey arrow in the results panel.

Figure 8. Information button for a library spectrum

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What if there isn’t a clear (single) match?

If the analysis results show several matches that all have similar match values, as in this example, Shift + click the three matches in the results panel to add all three spectra to the spectral pane for a detailed comparison.

Figure 9. Stacked spectra showing several similar matches

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How can I improve my analysis results?

If no clear match appears, there are a number of options to consider that may improve your results. (Some setting adjustments will require a new background measurement.)

For starters, you can return to the dashboard and adjust the Resolution setting for the unknown sample. For example, you can acquire the spectrum at a higher resolution by using a lower Resolution setting. If the sample peaks are sharper or more numerous, you may get a better analysis result. You can also acquire more scans to reduce spectral noise, which can also affect the results.

If the sample spectrum has a tilted or curved baseline, try applying Automatic Baseline Correction (Process menu) to your sample spectrum. Then restart the analysis by choosing Identify (menu) > Correlation Search, or click the Search button on the toolbar.

How to Specify the Spectral Region for the Analysis

If your sample spectrum has a peak that is so large it is off the Y-axis scale, you may want to exclude that peak from your analysis. Here is an example:

Figure 10. Example of a totally absorbing peak

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These “flat topped” peaks are referred to as “totally absorbing” and can contain excessive spectral noise, which affects the analysis results.

To exclude a totally absorbing peak, choose Identify (menu) > Search Setup and use the tools to select the regions to search.

First, clear the “Use Full Spectral Range” check box to enable the region tools.

Figure 11. Tools for selecting the regions to search

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Then position the vertical bars to select the first region to search.

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To add a search region, click the Add button and use the second set of vertical bars to select the next region. Here we used the first set of vertical bars to select the region to the left of the fully-absorbing peak. And then we added a region and used the second set of vertical bars to select the region to the right of the fully-absorbing peak.

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When you are finished selecting regions, click Save to return to the Dashboard view, and then click the Search button on the toolbar to re-run the search.

Your FTIR spectrometer and OMNIC Paradigm Software can help you determine what’s in an unknown sample. This article demonstrates how to measure and analyze a sample using the Attenuated Total Reflection, or ATR, sampling technique. It is a common and “mess-free” technique for acquiring FTIR data from a sample material. This article includes a number of examples to help you build confidence in interpreting your analysis results.

You will learn how to:

  • Prepare the ATR accessory
  • Set up and run the analysis, and
  • Evaluate and confirm the results

Follow these instructions to measure and analyze an unknown pure sample using the ATR sampling technique.

Prepare the ATR accessory

To begin, make sure your ATR accessory is inserted in the spectrometer sample compartment and that it has an appropriate crystal installed. Each crystal material provides some kind of sampling advantage such as a wider spectral range, a higher energy throughput, or more durability. The correct choice depends on what crystals are available, which one works best with your sample material, and which one produces the needed information. See the information that came with your ATR accessory for more information.

Here is the Thermo Scientific™ Everest ATR Accessory with a diamond crystal installed in our Nicolet™ Summit FTIR spectrometer.

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Make sure the crystal is clean so the spectrometer can take an accurate background measurement when it’s ready. To clean the crystal, dab it with a soft cloth. If the crystal requires more rigorous cleaning, check the user guide that came with your ATR accessory. The guide should list appropriate cleaning solvents for each crystal type.


Set up the analysis

The next step is to set up the OMNIC Paradigm software. After you open the software, you see the dashboard in the main window. The important measurement settings are at the top.

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First, make sure the Sampling Accessory readout shows the installed accessory. If it doesn’t, reseat the accessory. Notice that the factory presets for that accessory appear under “Settings.”

Then enter a measurement name, or you can leave the suggested name, which is the exact date and time of the measurement.

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Next make sure the Analysis Type is set to Search. This performs a point-by-point comparison of the sample spectrum against FTIR library spectra. The quality of the output depends on the source and quality of the spectra in the selected libraries.

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Finally, check the acquisition settings (sample scans, resolution and final format). The settings shown above are all good starting values for this analysis.

It’s important to note that the quality of the sample data you acquire will affect the analysis results. For example, speeding up the analysis by measuring fewer scans, or decreasing the resolution could lead to a less certain analysis result.


Consider Your spectral libraries

All existing spectral libraries are selected automatically by default. Choose Search Setup in the Identify menu to view or change your library selections.

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For this demonstration, we are using the free libraries provided with OMNIC Paradigm software.

Choose Cancel to close the Search Setup window.

You can also use the Library Manager in the same menu to easily create a spectral library. Any libraries you create should be from pure materials that represent what you expect to find in your unknown samples.

The library spectra are normally the same quality or higher quality than the sample spectrum. It is also helpful if they are acquired using the same sampling technique (ATR in this case). If your library spectra were acquired using the transmission technique, OMNIC Paradigm software has a correction that can be applied to the sample spectrum to improve the results. You’ll learn more about that later in this article.

There is no need to perform conversions such as final format, resolution or spectral range on the sample data before performing a search—the software does that for you.


Measure and analyze the sample

To start the analysis, click Preview and Measure Sample.

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The analysis starts with a background measurement. The only requirement for an ATR background is to make sure the crystal is clean. The background spectrum is used to eliminate any signals in the sample data that are due to the spectrometer, the ATR crystal, or the background environment.

The software shows a preview of the current background spectrum in the spectral pane. The background shape shown below is typical for a diamond crystal.

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Click Start Background Measurement.

When the background measurement is completed, its image appears in the results panel and in the spectral pane.

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If your sample is a liquid, raise the pressure tower and rotate it out of the way. Use a clean pipette to place a single drop on the crystal. Keep in mind that crystal types vary in size and some may require more sample. Use just enough sample to cover the crystal completely.

Figure 1. Measure a liquid with ATR

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The pressure tower should not be used when analyzing a liquid sample

For a solid sample, rotate the knob on the pressure tower counterclockwise to raise the arm. Then place the sample on the crystal and rotate the knob clockwise to lower the arm. Continue to rotate the knob until clicks. For this demonstration, we are measuring a plastic bag.

Figure 2. Measure a solid with ATR

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Once a sample is in place, click Preview Sample to preview the sample data in the spectral pane. If the peaks in the preview spectrum are very small, use a more concentrated liquid sample. If you are measuring a solid, reposition the sample on the ATR crystal and reapply pressure.

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If the spectrum has no sample peaks, check that the sample material absorbs energy in the infrared region of the light spectrum. If you observe extra peaks in the spectrum, make sure the crystal is clean.

When you are ready to continue, choose Start Sample Measurement (see the previous image) and wait for the progress bar to complete. The software quickly compares the sample spectrum to the selected library spectra and shows you the results.


What’s in my sample?

The spectral pane shows the sample spectrum along with the best matched spectrum from the selected libraries. The two spectra are overlaid with the same Y-axis scale so you can compare the results visually. (If the spectra are very similar, as in this case, there are other views that will highlight the differences. We’ll talk more about that later.) The results panel shows a list of the 5 best matched spectra, along with their match values.

Figure 3. Sample and top search result displayed together using the same Y-axis scale

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  1. Sample spectrum (red)
  2. Best match (yellow)
  3. Results panel
  4. Stack button

The match values tell you how well each library spectrum matches the unknown sample. The closer this value is to 100, the better the match.

In this example, the top two matches (the same compound from two different libraries) have match values that are above 90, which indicates a good match. The match value for the next spectrum in the list is well below that.

Figure 4. Match values showing a clear best match

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If we look at the overlaid spectra in the spectral pane, the positions of the main peaks line up along the X-axis, and they differ only in their peak heights.

Figure 5. Overlaid spectra showing a clear match

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Click the Stack button to see the two spectra scaled to fill each Y-axis. Again, the spectra are well matched except for the raised baseline in the sample spectrum’s low frequency region. As a result, we can conclude that the sample is polyethylene and the analysis is complete.

Figure 6. Stacked spectra showing a minor difference in the low frequency region

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To get more information about a spectrum in the match list, including the library it came from and its ID number, click the spectrum’s grey arrow in the results panel.

Figure 7. Information button for a library spectrum

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What if there isn’t a clear (single) match?

If the analysis results show several matches that all have similar match values, as in this example, Shift + click the three matches in the results panel to add all three spectra to the spectral pane.

Figure 8. Stacked spectra showing several similar matches

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How can I improve my analysis results?

If no clear match appears, there are a number of options to consider that may improve your results. (Some setting adjustments will require a new background measurement.)

Figure 9. Search results with changeable measurement settings displayed

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For starters, you can return to the dashboard and adjust the Resolution setting for the unknown sample. For example, you can acquire the spectrum at a higher resolution by using a lower Resolution setting. If the sample peaks are sharper or more numerous, you may get a better analysis result.

You can also acquire more scans (see image above) to reduce spectral noise, which can also affect the results. Then restart the analysis by choosing Identify (menu) > Correlation Search or click the Search button on the toolbar.

If the sample spectrum has a tilted or curved baseline, try applying Automatic Baseline Correction (Process menu) to your sample spectrum and then restart the analysis.

If you need to search against transmission spectra, try using the Advanced ATR Correction (Process menu) and then repeat the analysis. This correction adjusts an ATR spectrum so that it looks more like a transmission spectrum, which can improve the results.


How to specify the spectral region for the analysis

If your sample spectrum has a peak that is so large it is off the Y-axis scale, you may want to exclude that peak from your analysis. Here is an example:

Figure 10. Example of a totally absorbing peak

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These “flat topped” peaks are referred to as “totally absorbing” and can contain excessive spectral noise, which affects the analysis results. To exclude a totally absorbing peak, right-click the sample spectrum and choose Add Region. Use the vertical bars to select a region that excludes the peak in question and then rerun the analysis.

Figure 11. Using Add Region to exclude a peak from the search

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Verify your sample quality with a QCheck analysis. With QCheck, your sample is compared to a known reference, and the results report a correlation value between your sample and the reference, giving you quick verification that your sample meets your specifications.

This guide walks you through an example QCheck analysis.

Prerequisites

This guide assumes that you have already set up your instrument and sampling accessory. For instructions on installing a sampling accessory, see the documentation that came with your instrument.

You will also need at least one spectrum to use as a reference. You can specify any spectrum in your database as the reference spectrum. To use a spectrum from a library, first extract the spectrum from the library so that it is available in the database. For details, see Extract a Spectrum from a Library

Performing a QCheck Analysis

Running a QCheck analysis requires you to set up your analysis and measurement settings, measure the background, measure your sample, and interpret your results. Finally, when your analysis is complete, you can create and save a report.

To verify your sample composition with QCheck

1. Set up the analysis. 

Before measuring your sample, review your analysis settings.

a. Navigate to Identify > QCheck Setup

b. Review the QCheck Setup options.

1a_qcheck-setup
Setting Description
High Sensitivity Select high sensitivity for more exact results between a sample that is very similar to the reference. You may want to de-select high sensitivity if you are measuring samples with some natural variation.
Pass/fail threshold Set a threshold for pass or failure. Enter an integer between 0 and 100.

A correlation value of 100 indicates a perfect match.

If you de-select this option, all results will show Pass.
Maximum spectra in QCheck results Sets the number of results shown in the results panel. For example, if you set the value to 2, only the two best matches will be shown in the results panel.
Prompt for reference Select to choose a reference during the measurement. De-select to specify one or more reference spectra in advance. If you are planning to compare several samples to the same references, it is convenient to set them in advance to avoid having to keep selecting the same reference every time you measure a sample.
Blank diamond ATR
region (2200 - 1955)
Select to exclude data in the region from 2200 wavenumbers to 1955 wavenumbers, where diamond ATR crystals absorb radiation
Blank CO2 region
(2390 - 2240)
Select to exclude data in the region from 2390 wavenumbers to 2240 wavenumbers, where carbon dioxide absorbs radiation.
Use full spectral range Select to use the full range in the analysis.

De-select to specify only a limited range to use for the analysis.

c. To save your settings and return to the dashboard, click Save.

d. On the dashboard, review your measurement settings, and confirm that the listed sampling accessory matches the accessory you are using.

e. From the Analysis Type list, select QCheck.

Once you are satisfied with your measurement and analysis settings, you are ready to measure the background.

2. Measure the background.

Before measuring your sample, you need to have a current measurement of the background.

The background spectrum is used to eliminate any signals in the sample data that are due to the spectrometer, the sampling accessory, or the background environment.

a. Click Preview and Measure Background.. 

b. Click Start Background Measurement. When the background measurement is complete, the spectrum is added to the results panel.

3. Measure your sample.

a. Load your sample. For instructions on loading a sample, see the documentation that came with your instrument or sampling accessory.

b. Click Preview Sample. The Sample Preview displays a live preview of your sample spectrum. The preview gives you the opportunity to correct any potential issues before measuring the sample.

c. When you are ready to continue, click Start Sample Measurement.

If Prompt for Reference is selected in your analysis settings, the Select Reference Spectrum dialog opens after the measurement is complete.

d. Select one or more reference spectra to use in the analysis and click OK.

Hold Ctrl and click to add a spectrum to your selection.

Hold Shift and click to add a group of spectra to the selection.

4. Interpret your results.

When the measurement and analysis are complete, your results are displayed in the results panel. Hover over the gray arrow for additional details.

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5. Create a report

When you are finished with your analysis, create a report to export your results to Microsoft™ Word™, PowerPoint™ or Excel™ or to print or save your results.

a. Navigate to File > Create Report.

b. Give your report a title.

c. Select a format from the Format list and choose the Quantify template. A preview of the report is shown in the right panel.

d. Click Create.

Improving Your Results

If your correlation value is lower than expected, there are several options to consider that may improve your results.

  • Return to the dashboard and adjust the Resolution settings for your measurement. For example, you can measure the sample at a higher resolution by selecting a smaller value, such as 1 or 2. If the sample peaks are sharper or more numerous, you may get a more accurate analysis result.
  • Increase the number of scans in your measurement, which may reduce spectral noise.
  • If the sample spectrum has a tilted or curved baseline, try applying Automatic Baseline Correction to your sample and then restart the analysis from the Identify menu.
  • Exclude selected regions from the analysis. If your sample spectrum has a peak that is so large it is off the Y-axis scale, you may want to exclude that peak from your analysis. These “flat topped” peaks are referred to as “totally absorbing” and may affect the analysis results. Open QCheck Setup, de-select Use Full Spectral Range, and select ranges that exclude the sample spectrum’s totally absorbing peak. Then, rerun the QCheck analysis.

Extract a Spectrum from a Library

Extract a spectrum from a library to use it as a reference in a QCheck analysis. Spectra extracted from commercial libraries can be used for analysis, but cannot be renamed, tagged, or exported.

To extract a spectrum from a library

1. From the dashboard of the desktop interface of OMNIC Paradigm software, navigate to Identify > Library Manager.

2. Select a compound to extract.

3. Click Extract. A confirmation message states that the spectrum was successfully extracted.

Next Steps

In this guide, you set up and ran a QCheck analysis to verify that your sample matched a known reference within a pre-set threshold.

Next, see Create and Run Your First Workflow for a guided tutorial on using workflows to create routine, repeatable procedures.

Find the concentrations of components in your sample using a Quantify analysis. A Quantify analysis uses a previously created quantitative analysis method and reports the concentration of components in the sample or other kind of information, such as peak height or match value.

This guide walks you through setting up and running a Quantify analysis using the desktop interface of OMNIC Paradigm software.

Prerequisites

This guide assumes that you have already set up your instrument and sampling accessory. For instructions on installing a sampling accessory, see the documentation that came with your instrument.

You will also need a valid quantification method saved as a QNT file. The quantitative analysis method must be calibrated using Thermo Scientific TQ Analyst software. See the documentation that came with that software for information on calibrating quantitative analysis methods.

Performing a Quantify Analysis

Running a Quantify analysis requires you to import a QNT file, review your measurement settings, measure the background, and finally measure your sample. When analysis is complete, you can create a report to save or share your results.

To perform a Quantify analysis

1. Set up the analysis. 

a. On the dashboard of the desktop interface of OMNIC Paradigm software, confirm that the settings display your sampling accessory.

b. Navigate to Identify > Quantify Setup and browse to the QNT file you would like to use in the analysis.

The file explorer displays additional information about the QNT file that you have selected, such as the method title, method type, and whether the method has been calibrated.

c. To import the method, click Open.

d. In the Analysis type list, select Quantify. A  symbol indicates that you have imported a valid QNT file. A red circle with an X [] indicates that a valid method has not been imported.

When selecting a QNT file, the file explorer displays additional information to help you make a selection, including the method title and type and whether the method has been calibrated. Only methods that have been calibrated with TQ Analyst software are valid.

3b_paradigm-quant-import-screen

2. Measure the background.

Before measuring your sample, you need to have a current measurement of the background.

The background spectrum is used to eliminate any signals in the sample data that are due to the spectrometer, the sampling accessory, or the background environment.

a. Click Preview and Measure Background.. 

b. Click Start Background Measurement. When the background measurement is complete, the spectrum is added to the results panel.

3. Measure your sample.

a. Load your sample. For instructions on loading a sample, see the documentation that came with your instrument or sampling accessory.

b. Click Preview Sample. The Sample Preview displays a live preview of your sample spectrum. The preview gives you the opportunity to correct any potential issues before measuring the sample.

c. When you are ready to continue, click Start Sample Measurement.

4. Interpret your results.

When the sample measurement is complete, the Quantify dialog box displays results of the analysis. The results shown depend on the settings in the quantitative analysis method used in the analysis. The results shown below show a measurement only result indicating a passing value.

4b_paradigm-quantify-results-dialog

After clicking OK to close the Quantify dialog box, you can view the analysis results by clicking the information icon [] next to the spectrum in the results panel. In the Spectrum Information dialog, navigate to the History tab and see the Quantify Results section.

5. Create a report

When you are finished with your analysis, create a report to export your results to Microsoft™ Word™, PowerPoint™ or Excel™ or to print or save your results.

a. Navigate to File > Create Report.

b. Give your report a title.

c. Select a format from the Format list and choose the Quantify template. A preview of the report is shown in the right panel.

d. Click Create.

Improving Your Results

If your results are unclear or problematic, there are several options to consider that may improve your data.

  • Return to the dashboard and adjust the Resolution settings for your measurement. For example, you can measure the sample at a higher resolution by selecting a smaller value, such as 1 or 2. If the sample peaks are sharper or more numerous, you may get a more accurate analysis result.
  • Increase the number of scans in your measurement, which may reduce spectral noise.
  • If the sample spectrum has a tilted or curved baseline, try applying Automatic Baseline Correction to your sample and then restart the analysis from the Identify menu.

Next Steps

In this guide, you set up and ran a Quantify analysis.

Next, see Create and Run Your First Workflow for a guided tutorial on using workflows to create routine, repeatable procedures.