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TRANSPEC Keywords - Overview

The description below shows the definition of all available keywords as well as the meaning and format of the associated parameters. The format is defined by a FORTRAN-like notation. In general, all numerical data in a line have to be separated by at least one blank; strings should be stored left-adjusted.

A record is enclosed by the keywords /IDENT and /EOR. If some keyword is defined several times within one record the first of occurrence of that keyword is valid, all other occurrences are discarded (with the only exception being the keyword /NAME, for which alternative substance names may be used). If, for example, the keyword /MOLWGT is found twice within a record, the first time specifying MolWgt = 255, the second time MolWgt = 102, only the first specification is regarded to be valid. However, this situation should never occur and any program meeting such a problem should report this error to the user.

The following keywords are currently defined:

BASPK mass of the base peak
CASNR CAS registry number
COMMENT any text
CONTAB connection table (type 1)
CTAB connection table (type 2, obsolete)
CTABG connection table (type 3, obsolete)
EOR end of a record
FORMUL molecular formula
IDENT identification of a record
MOLWGT molecular weight
NAME name of substance
ORIGIN origin of data
PEAKS peak list of a mass spectrum
PHYPRP physical parameters (type 1)
PHYSP physical parameters (type 2, obsolete)
QUALCD spectral quality code
SMAP substructure codes
VERSIO version of TRANSPEC format

Last Update: 2012-Okt-20