Click on "Tools", “Choose Libraries” brings up the “Library Selection – Local Library” Select
desired libraries and click “OK” when done.
When back to the main Spectral ID screen choose “Search” “Spectrum Search” to start it.
System will complete Search routine and display the BEST MATCH in the library(ies) chosen.
Click on any of the Icons on the LEFT side of the screen to close, open or print the data file.
NOTE: Sometimes spectral hits are better if one (1) library at a time is searched,
though any hits that LOOK SIMILAR will at least partially identify the sample's
structure.
9A. Adding New Files to Spectral Library: (for users when inside Spectral ID)
NOTE: Make sure that the desired Reference Spectra are "cleaned up" and stored in the
“ABSORBANCE” mode for inclusion in the library.
Click on "Tools" on the upper toolbar, then on "Library Manager”.
Select the library you want and then "Edit/Review” to access the Edit Library screen.
At this screen choose “Add Entry…” the Add to Library Wizard Page (1 of 2) will appear.
Choose “Single Spectrum” then “Browse…” to find the correct file then “Next” to go to…
The Add to Library Wizard Page (2 of 2) screen will show the Spectrum and all the slots for
adding information. Fill in the empty fields appropriately, and this information can be used for
future searches. SPC Comment Line, Compound Name, Molecular Formula, Mol Wt./CAS
Number, Source and Comments can be inserted. Click “Finish” when done with entry.
Click “OK” then “Done” when finished adding to the Library.
A new library can be made if after "Library Manager” you pick “Create New…” you just have
to add a library name (*.LIB) and location and click “Save” the add files to it like above.
10. Generating & Printing a Peak Table:
Under “View” check off “Peaks”. Then go to the “Edit”and click “Peak Picking…”.
Under “Setup” you can set the number of Digits on the bottom of “Peak Picker Properties”.
Use the “Auto Peak” button and the slide switch to adjust the number of peaks.
You can use the “Help” button inside “Peak Picker Properties” to learn all about the manual
settings.
11. Quantitative Analysis by Peak Integration Area:
With the desired spectrum displayed on the screen in ABSORBANCE mode, zoom in on the
specific region (or use the "Trace Limits…" under the "View" option in the upper toolbar.
Click on "Applications" from the upper toolbar, then "Integrate" this will open a double box.
This will draw a baseline and center-line at the largest peak, but you should "drag" the baseline
points left and right on this screen by holding the Left mouse button and moving the end points
to the preferred peak position. The centerline will automatically be re-drawn to the new peak.
When satisfied with the peak settings, click on "Display" on the right side, and either "Print" to
send the data to a printer, or "File" to output the data to a computer ASCII file.
Repeat this procedure with all the samples, Standards and matrix Blank (if any) to get data
points for a calibration curve. Interpolate the sample peak area relative to this curve to get a
quantitative value.
NOTE: For routine quantitation, in the “ActiveApp” section the “IQ Predict” program module
can be purchased to automatically perform these operations and prepare the calibration curve
for any specific analysis.
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