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Figure 6. Peak (band) search conditions
Search for Mixtures only takes into account the peaks in the comparison spectrum. If
some of the query peaks are absent from the comparison spectrum, they do not affect the
general evaluation. This works if your query refers to a mixture and contains many peaks from
the different substance spectra. With the Mix option on, the spectra returned by the search
will be added in pairs in a proportion that provides for the best approximation to the query
spectrum. Such combinations are rated separately and added to search results in the form
shown in Fig. 5. You can apply mixing to any search but it works better for Search for Mixtures .
The following buttons are helpful with peak lists. Peak positions and widths are
displayed in the curve field after search: green bands for matching peaks, blue ones for the
others. If you click the View button, you can display them in advance. Use the Compare button
for comparison with the current spectrum and band coloring. Use the Purge button to
completely delete a peak list. The From curve button fills in the list again collecting peaks from
the current black curve in accordance with the selected threshold height. If you want to select
individual peaks only, move the cursor to the peak in your spectrum and when it is highlighted
with a dashed line, left-click on it. The peak will be added to the list and marked with a vertical
stripe on the image. Another click on it will delete the peak. Anyway, after supplementing your
list you can correct it manually.
If your peak table is typed or edited manually you should save it as a text file by clicking
the To file button so that you can read it later by clicking the From file button.
Use the Fragment tab to set structural formulas and their fragments for search; this is
only used if structural formula libraries are available. Methods of entering structures can be
found in the electronic manual.