13
Figure 5. Mixture search results
The first line refers to the mathematically built mixture spectrum. The multiplier for each
component corresponds to its quantity in the mixture in relation to a pure sample. The total
of this multiplier can be unequal to 1. Further, the brackets contain a scaled component ratio
in %. You can see a good match between the total spectrum and the query spectrum. If you
take the spectra of the substances that comprise the total, then there will be a much worse
match, which is apparent from the match rate. Click the "+" sign again to hide the substance
component lines.
Select the
Text
tab to search by the name, element composition or other text attributes
of spectra. You can use the "*" sign for any letter sequence in your queries. E.g., if you enter
aspirin*
in the name field, the search will return all names that start with
aspirin
, and
*aspirin*
will return all names that contain the word in any position. The same applies to the
Others
field. The
Part of line
option means that the * signs are added to the query line ends
automatically where they are not entered manually.
Use the
B.F.
field to mention all the element symbols indicating the number of each of
them or the range using a hyphen, e.g.,
C17 N3-5 02 Cl
, note that you do not have to use 1.
Add * to your formula if you want it to include any other elements except the listed ones, e.g.
C17 N 02 *
. Filling in several fields will return the compounds that satisfy all the restrictions
or, with
Any field
on, at least one of them.
You might not know the full sample spectrum but only the data on its absorption
bandwidth, e.g., the peak table. In this case, you should choose the
Bands
tab (Fig. 6). Use
one number to set the center of a bandwidth (peak) or two numbers with a hyphen to specify
the range, e.g. 1790-1810. Then you can specify your band intensity after a space (100% by
default). To switch to another line to enter a new bandwidth, press
Ctrl+Enter
(pressing
Enter
alone starts a search). The
Neighborhood
field sets the maximum peak width in its height
calculation. The
Min width
means the peak position error margin if you only indicate its center.
Adjusted for height
and
Adjusted for width
are specified as percentage of maximum. Their
initial values are 10 and 50%, i.e. height matters less than position.
If a library field contains peak data, then the search engine, with
Form the peaks field
on, will use the peaks from the available peak table rather than from the spectrum curve. This
option, for example, works for UV spectrum libraries.
