New NIST Search Program (Version 2): Our Standard Corporate
Method for Searching MS Databases
NIST has introduced a new
library search program which is searchable by spectrum
and by structure! Updates to
Version 1.6 and 1.7 and a demo can be obtained at
their web
site. The NIST search can be
used in conjunction with a variety of
commercially available data processing
and drawing
packages. Thus, our users
need master only one library search program!
However, the approach allows the
flexibility of employing one or more data processing applications depending on
the
user’s needs. We use this approach for
processing EI, MS/MS, TSCA
(“spectraless database”), and internal plant material databases. Databases are
updated
automatically nightly!
The new “Windows Standard”
interface employed in Version 2 employs tabs at
the bottom of the windows to bring other views into focus for optimum use of
screen
space. Windows can easily be modified
in size; right-clicking within a window displays
drop-down menus; spectra, text, and structures can be easily copied and pasted;
pausing
the cursor on an icon displays its function; etc. Several screen shots are listed below
and discussed in more detail in the following paragraphs:
results of a library search
results of a structure search
the librarian window
other search display
names search display
other screenshots/information (at
remote retailer’s site)
We are successfully using this software as our standard method for searching
and updating our
electron impact database of 34K spectra (22K structures), NIST, Wiley, and our
MS/MS
database of 1.1K spectra (1.1K structures).
Also, we find the NIST search useful for
searching databases containing no spectra by MW’s or MF’s obtained from
GC-MS or
LC-MS data. Thus, we routinely create
“spectraless” databases of our Plant Material listing
and the commercially TSCA listing.
Below are a couple of screen shots showing the new interface. The first is a
display for the
results of a library search of over 500,000
components from six different libraries.
The second is the results of a structure search. This is one of the most
exciting new additions to the NIST search!
The program will search the NIST, Wiley,
and all user databases by structure.
The results are ranked and then sorted for display.
The structures can be drawn with a variety of drawing programs and either
directly pasted
into the NIST software for searching or saved as *.mol files for importing.
The third shot is the librarian window. The librarian window makes
it very easy for the user to create libraries.
The molecular weight and molecular
formula are automatically calculated by the program from the structure
and the peaks list
is easily edited. The user can also add
multiple synonyms (other names), which can be
searched in addition to the primary name.
The other
search display is another window chosen from the bottom tabs. This window is
used to search commercial and user libraries by MW, MF, elements present, CAS
No.,
any peaks, etc. The sequential option
allows the user to pick more than one field
(constraint) to be employed. We also
use this option to search our plant material and
the TSCA listing which only contain MW, MF, CAS
No., and name, but no spectra!
This is very useful for identifying unknowns whose MW or MF is known from GC-MS
or LC-MS data, but whose spectra are not found in commercial or user EI
databases.
The name window allows the user to search single libraries by name or synonym. For
example, the names search display shows the
search of the NIST library with “LSD.”
Any
of the common names or synonyms of LSD could have been searched. There are many,
many more names in then NIST and Wiley databases than structures. Often names
are
much more valuable than structures for communicating results to our technical
and
engineering staff.
