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Parameters of TRANSPEC format

Name Type Format Explanation
AtSymb string[6] A6,A2 identifier of element (atomic symbol)
AtWgt integer I3 atomic weight of an element
BasInt real E11.4 abs. intensity of the base peak
BasMas real F6.1 mass number of the base peak
BoilP real E13.6 boiling point (°C)
CASNR string[15] A15 CAS registry number
CTAB record - connection table
Dens real E13.6 density
IdNum integer I10 identifying number
IdStrg string[15] A15 identifying string
Intens real F6.2 percent intensity, peak height
Mass real F6.1 mass number
MeltP real E13.6 melting point (Celsius)
MolWgt integer I5 nominal molecular weight
NamLeng integer I4 number of characters in name of substance
NAtom integer I4 number of atoms in connection table
NElForm integer I4 number of elements in molecular formula
NPeak integer I4 number of peaks in a spectrum
NSCode integer I4 number of substructure codes
NumNeighb integer I2 number of bonding neighbors
OrgLib string[15] A15 identifier of the original library
OrgNum integer I11 number of the original library
Quality integer I4 quality index
RefIdx real E13.6 refraction index
SCode integer A6 substructure code
StrucName string[255] n(A70/) name of substance
Vers integer I4 version number of the TRANSPEC format



Last Update: 2012-Okt-20