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Home ChemPack TRANSPEC Data Exchange Format TRANSPEC file - example | |
See also: TRANSPEC contents | |
TRANSPEC file - example |
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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
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