-------Identifying Unknowns with “Spectraless” Databases------------
(Updated 5/05/04)
We often use “spectraless” databases such as TSCA,
“in-house” plant materials, and
the CAS Registry to identify unknowns.
This approach is especially useful for identifying
unknowns from LC-MS data with substructural data
obtained by either MS/MS or
”in-source” fragmentation. The TSCA and
“in-house” materials are searched with
Microsoft Excel, the NIST
Version 2 or even Version 1.7 Search Software.
The CAS
Registry is searched with SciFinder
or STN Express.
The TSCA database is purchased
on CDROM and then converted with an executable
to a JCAMP ASCII format. The resulting
database is in Excel format
(accurate and
nominal MW’s, see Surfactant section) or in NIST format
(details in this section).
Detailed information
on the NIST process
can be downloaded. Also, a slide
show of
my 2001 ASMS presentation can be viewed or downloaded describing the
application in
NIST format. The file format on the purchased CDROM has been changed
recently and the following
information is needed to convert it into a searchable
NIST library.
Downloading Tips: Some information is in
Acrobat Reader (pdf) format.
Some browsers can read them directly if Adobe Acrobat is installed. If you want
to
save a document to your disk, "right click" instead of "double
clicking" with left
mouse button. This will allow you to "save target as" which will
write the file to
your disk. Either way, you will need Adobe Acrobat and/or WinZip. Links to
download
these programs are listed below:
Download Winzip
Win95/WinNT version.
Download user’s manual for the NIST
search
