The SDL Component Suite is an industry leading collection of components supporting scientific and engineering computing. Please visit the SDL Web site for more information....



TRANSPEC file - example


The following example shows a record of substance data, including mass spectral data and structural data.

 
/IDENT     1    0 
 CDDS:NIST               95 
/ORIGIN    1    0 
 I-NIST                  99 
/CASNR     1    0 
 557-91-5 
/NAME      1   20 
 ETHANE, 1,1-DIBROMO- 
/FORMUL    1    3 
 C   12    2 H    1    4 Br  79    2 
/PEAKS     5   25 
   27.0  99.90   28.0   7.80   29.0   1.40   44.0   1.00   79.0   5.40 
   80.0   1.80   81.0   5.50   82.0   1.70   91.0   0.30   92.0   0.20 
   93.0   0.40   94.0   0.20  105.0   2.10  106.0   1.80  107.0  67.10 
  108.0   2.80  109.0  63.70  110.0   1.50  160.0   0.40  171.0   0.60 
  173.0   1.50  175.0   0.60  186.0   4.20  188.0   8.30  190.0   4.10 
/PHYSP     1    0 
 -0.100000E+05 -0.100000E+05 -0.100000E+05 -0.100000E+05 
/QUALCD    1    0 
   -3 
/BASPK     1    0 
   27.0  0.0000E+00 
/MOLWGT    1    0 
  186 
/SMAP      1    2 
 C:NOC  A:NOA 
/CONTAB    8    4 
   1  35  79  65  0 -0.31400E+04 -0.40000E+04 -0.00000E+00 
  1  2 1 
   2   6  12  17  0 -0.28000E+04 -0.38000E+04 -0.00000E+00 
  3  1  3  4 1 1 1 
   3  35  79  65  0 -0.28000E+04 -0.34000E+04 -0.00000E+00 
  1  2 1 
   4   6  12  65  0 -0.24600E+04 -0.40000E+04 -0.00000E+00 
  1  2 1 
/EOR       0    0 


Last Update: 2012-Oct-20