Linking to Other Data Processing Programs
with NIST V2 Search:
We use a variety of data processing programs with the Version 2.0
NIST search. We search
commercial databases (Wiley, NIST); our user EI and MS/MS databases; and
“spectraless
databases (TSCA,
Plant Material Databases). All databases
are updated automatically
nightly!
The NIST search program can easily be
linked to any manufacturer’s PC data processing
with some minor modifications in their software. Files should be exported in JCAMP
(.jdx) or a NIST ASCII format (.msp). I
have written a very simple description
(simple.pdf)
of how it works and a more detailed description (detailed.pdf)
was supplied
to me by NIST (David Sparkman, Consultant for NIST).
To date we have used the following manufacturers’ data processing programs to
obtain
spectra and then send them to NIST for processing. Just click the manufacturer’s name to
get useful information if available.
Agilent (HP) for EI
GCMS -very useful since PBM software supplied with standard software
does a
dismal job of searching multiple databases
Agilent
(HP) for LC MSD-searching of MS/MS or in-source CID using the LC MSD
software
package from Agilent
Wsearch -nice
free program in 16 bit or even better 32 bit version on internet
AMDIS-great
free program from NIST for deconvoluting complex programs
ACD: They modified their program
to call
the NIST Program. Noted a
problem with
their approach with the NIST Search window not focusing and devised a “little” patch
to call the NIST program using an
additional DOS batch file.
Xcalibur-Finnigan’s
data processing program for all their LC-MS’s and GC-MS’s
Finnigan
ICIS-nice script file written to convert to netCDF and transfer to PC
server.
MassLynx-used for EI and LC (MS/MS and
in-source CID) available only in Version 4.0 of
their software
My document (simple.pdf)
also includes instructions for automatically correcting to nominal
mass ions with mass deficiency/sufficiency imported into the NIST search
program. Mass
correction can be very important for mass sufficient compounds containing
higher hydrocarbons
or for mass deficient compounds containing many Br’s, Cl’s, I’s etc.
