Groups	Advanced Groups Search    Preferences    Groups Help

Simon <dtoycr@tin.it> wrote in message news:<auqfhk$2rb$1@news-int.gatech.edu>...
} I have recently create NIST library from the *.MSP file but now I have a
} problem. I would like to insert the structure formula of the compounds in
} the database. I have seen that in order to insert a structure in the


Salve Simone Cristoni,

use the nice LIB2NIST from NIST (Library Conversion Software)
http://chemdata.nist.gov/mass-spc/Srch_v1.7/lib2nist.zip
http://chemdata.nist.gov/mass-spc/Srch_v1.7/

Follow Readme III
Molecular structures located in separate MOLfiles can be
associated with the spectra located in a single .MSP file
and converted into the user library.

To achieve this the MOLfiles should have predefined names
and be located in the folder with same name as the name of
the input .MSP file and extension MOL.

You can also use the alternative approach from David Sparkman.
See some real world examples for Lib2Nist at:
http://users.chartertn.net/slittle/hplib.html
http://www.amdis.net/Chemometrics/Chemometric_examples/chemometric_examples.html

Kind regards
Tobias Kind
www.amdis.net