##TITLE= Headspace GC of Coffee  $$ Ciênc. Tecnol. Aliment., Campinas, 21(1): 123-128, jan.-abr. 2001
##JCAMP-DX= 5.01
##DATA TYPE= GAS CHROMATOGRAPH
##DATA CLASS= XYDATA
##ORIGIN= Inst. Ciências Biológicas e Química -PUC-Campinas 
##OWNER= public domain
##LONGDATE= 2012/04/02 19:25:28.0042 -0500 $$ export date from JSpecView
##SPECTROMETER/DATASYSTEM= digitised from scan
##$MODELS=
<Models>
<ModelData id="acet" type="MOL">
acetaldehyde
RL-ISIS-  00000000003D

  7  6  0  0  0  0  0  0  0  0  0  1 V2000
   -0.4735    0.1689    0.4807 C  0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.1377   -0.6263 C  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9110    0.3736 H  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -0.5482    1.4536 O  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6395   -0.4362 H  0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.1200   -0.7094 H  0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.0873   -1.6040 H  0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
</ModelData>
<ModelData id="coff" type="MOL" baseModel="acet">
acetaldehyde
RL-ISIS-  00000000003D

  7  6  0  0  0  0  0  0  0  0  0  1 V2000
   -0.4735    0.1689    0.4807 C  0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.1377   -0.6263 C  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9110    0.3736 H  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -0.5482    1.4536 O  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6395   -0.4362 H  0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.1200   -0.7094 H  0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.0873   -1.6040 H  0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
$$$$4
2-methyl propanal
RLJmol-12_04031220513D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:12})
 13 12  0  0  0  0              1 V2000
   1.23294   0.65225  -1.04163 C   0  0  0  0  0  0
   0.41433  -0.28648  -0.15309 C   0  0  0  0  0  0
   1.18896  -0.57424   1.13455 C   0  0  0  0  0  0
  -0.90164   0.36430   0.18710 C   0  0  0  0  0  0
  -1.93815  -0.16630  -0.13290 O   0  0  0  0  0  0
   2.18475   0.18163  -1.28764 H   0  0  0  0  0  0
   0.68113   0.85734  -1.95897 H   0  0  0  0  0  0
   1.41608   1.58677  -0.51124 H   0  0  0  0  0  0
   0.23129  -1.22091  -0.68343 H   0  0  0  0  0  0
   1.37209   0.36028   1.66494 H   0  0  0  0  0  0
   0.60581  -1.24296   1.76765 H   0  0  0  0  0  0
   2.14077  -1.04486   0.88855 H   0  0  0  0  0  0
  -0.91775   1.30521   0.71706 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4 13  1  0  0  0
M  END
$$$$
acetone
RL-ISIS-  00000000003D 

 10  9  0  0  0  0  0  0  0  0  0  1 V2000
   -0.0659    0.2480    0.2663 C  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    1.3191    0.8008 O  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.5418   -0.3459 C  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.4978   -0.7901 H  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.7853    0.4236 H  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.0457   -1.1497 H  0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.3769    0.1720 C  0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.2715    0.6462 H  0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -1.3634    0.6863 H  0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.5303   -0.8910 H  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  1  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  1  7  1  0  0  0  0 
M  END
$$$$
methyl acetate
RLJmol-12_04031220373D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:10})
 11 10  0  0  0  0              1 V2000
  -0.33540  -1.26340   0.00000 O   0  0  0  0  0  0
  -0.46490  -0.06210   0.00190 C   0  0  0  0  0  0
   0.61890   0.72970   0.00140 O   0  0  0  0  0  0
   1.91440   0.07400  -0.00140 C   0  0  0  0  0  0
  -1.84320   0.54710  -0.00140 C   0  0  0  0  0  0
   2.00790  -0.54980   0.88750 H   0  0  0  0  0  0
   2.00520  -0.54730  -0.89240 H   0  0  0  0  0  0
   2.70270   0.82680  -0.00160 H   0  0  0  0  0  0
  -2.17890   0.69200   1.02550 H   0  0  0  0  0  0
  -1.81400   1.50900  -0.51330 H   0  0  0  0  0  0
  -2.53370  -0.11900  -0.51880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
$$$$
2-methylfuran
RL                  3D
 Structure written by MMmdl.
 12 12  0  0  1  0            999 V2000
   -0.1251   -1.3554   -0.0924 O   0  0  0  0  0  0
    2.0569   -0.3478    0.1758 C   0  0  0  0  0  0
    2.3775   -0.5932   -0.8366 H   0  0  0  0  0  0
    2.4163   -1.1304    0.8439 H   0  0  0  0  0  0
    2.5328    0.5892    0.4643 H   0  0  0  0  0  0
   -1.4439   -1.0458    0.0366 C   0  0  0  0  0  0
   -2.1299   -1.8461   -0.2008 H   0  0  0  0  0  0
    0.5734   -0.2363    0.2457 C   0  0  0  0  0  0
   -1.5975    0.2471    0.4497 C   0  0  0  0  0  0
   -2.5367    0.7494    0.6309 H   0  0  0  0  0  0
   -0.2831    0.7739    0.5857 C   0  0  0  0  0  0
    0.0013    1.7694    0.8943 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
M  END
$$$$
butan-2-one
RL                  3D
 Structure written by MMmdl.
 13 12  0  0  1  0            999 V2000
    5.5902   -5.9954   -0.0098 C   0  0  0  0  0  0
    7.1271   -5.9091   -0.0027 C   0  0  0  0  0  0
    7.8194   -7.2716    0.0850 C   0  0  0  0  0  0
    9.3407   -7.2854    0.0457 C   0  0  0  0  0  0
    7.1866   -8.3195    0.1912 O   0  0  0  0  0  0
    5.2127   -6.3548    0.9484 H   0  0  0  0  0  0
    5.2280   -6.6737   -0.7850 H   0  0  0  0  0  0
    5.1476   -5.0159   -0.1916 H   0  0  0  0  0  0
    7.4572   -5.2961    0.8359 H   0  0  0  0  0  0
    7.4673   -5.4129   -0.9109 H   0  0  0  0  0  0
    9.7432   -7.2921    1.0579 H   0  0  0  0  0  0
    9.7283   -6.4140   -0.4808 H   0  0  0  0  0  0
    9.6923   -8.1806   -0.4661 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
M  END
$$$$
2-methylbutanal
RL                  3D
 Structure written by MMmdl.
 16 15  0  0  1  0            999 V2000
    6.7088   -5.9290    0.7614 C   0  0  0  0  0  0
    8.0891   -5.9754    0.0881 C   0  0  0  0  0  0
    8.9772   -7.1473    0.5667 C   0  0  2  0  0  0
   10.4186   -7.0122    0.0580 C   0  0  0  0  0  0
    8.3985   -8.5242    0.1904 C   0  0  0  0  0  0
   11.0305   -5.9507    0.1562 O   0  0  0  0  0  0
    6.8004   -5.8823    1.8467 H   0  0  0  0  0  0
    6.1055   -6.8010    0.5102 H   0  0  0  0  0  0
    6.1543   -5.0468    0.4404 H   0  0  0  0  0  0
    8.5934   -5.0280    0.2882 H   0  0  0  0  0  0
    7.9637   -6.0217   -0.9947 H   0  0  0  0  0  0
    9.0492   -7.0955    1.6533 H   0  0  0  0  0  0
   10.8564   -7.9106   -0.3784 H   0  0  0  0  0  0
    7.4603   -8.7126    0.7117 H   0  0  0  0  0  0
    9.0779   -9.3332    0.4632 H   0  0  0  0  0  0
    8.2044   -8.5975   -0.8806 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
M  END
$$$$
3-methylbutanal
Jmol version 12.1.4_dev  2010-08-06 18:30
EXTRACT: ({0:15})
 16 15  0  0  0
 -3.241219 -0.153586 0.5361418 O 
 0.3420923 -0.106562 -0.356536 C 
 -0.954753 -0.568457 0.3776056 C 
 1.5785099 -0.936803 0.0853530 C 
 0.6248175 1.4121137 -0.185440 C 
 -2.188098 0.0650315 -0.041137 C 
 0.2052033 -0.298602 -1.426431 H 
 -1.088020 -1.644105 0.2301279 H 
 -0.830545 -0.404609 1.4517672 H 
 1.4187995 -2.003714 -0.082746 H 
 2.4657226 -0.647644 -0.482505 H 
 1.7907494 -0.787184 1.1462007 H 
 1.5135111 1.710845  -0.744430 H 
 0.7776022 1.6600966 0.8668422 H 
 -0.200441 2.020821  -0.557546 H 
 -2.213928 0.6823630 -0.817262 H 
  1  6  2
  2  3  1
  2  4  1
  2  5  1
  2  7  1
  3  6  1
  3  8  1
  3  9  1
  4 10  1
  4 11  1
  4 12  1
  5 13  1
  5 14  1
  5 15  1
  6 16  1
M  END
$$$$
ethanol
RLJmol-12_04031221033D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:8})
  9  8  0  0  0  0              1 V2000
   1.28540  -0.24990   0.00000 C   0  0  0  0  0  0
  -0.00720   0.56870   0.00000 C   0  0  0  0  0  0
  -1.13040  -0.31470   0.00000 O   0  0  0  0  0  0
   1.31750  -0.87840   0.89000 H   0  0  0  0  0  0
   1.31750  -0.87840  -0.89000 H   0  0  0  0  0  0
   2.14220   0.42390   0.00000 H   0  0  0  0  0  0
  -0.03920   1.19720   0.89000 H   0  0  0  0  0  0
  -0.03920   1.19720  -0.89000 H   0  0  0  0  0  0
  -1.98570   0.13650   0.00000 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
M  END
$$$$
2,3-butanedione
                    3D
 Structure written by MMmdl.
 12 11  0  0  1  0            999 V2000
    4.5906   -8.1086    0.0093 C   0  0  0  0  0  0
    5.9212   -7.3627    0.0306 C   0  0  0  0  0  0
    7.2213   -8.1932    0.0101 C   0  0  0  0  0  0
    8.5501   -7.4450    0.0147 C   0  0  0  0  0  0
    7.1925   -9.4246   -0.0064 O   0  0  0  0  0  0
    5.9501   -6.1317    0.0663 O   0  0  0  0  0  0
    4.2601   -8.3159    1.0270 H   0  0  0  0  0  0
    4.6808   -9.0538   -0.5282 H   0  0  0  0  0  0
    3.8307   -7.5030   -0.4835 H   0  0  0  0  0  0
    8.8654   -7.2461    1.0385 H   0  0  0  0  0  0
    8.4643   -6.4959   -0.5154 H   0  0  0  0  0  0
    9.3184   -8.0441   -0.4728 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
$$$$
thiophene
RLJmol-12_04031221053D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:8})
  9  9  0  0  0  0              1 V2000
  -1.28800   0.69210   0.00020 C   0  0  0  0  0  0
  -1.28800  -0.69210   0.00010 C   0  0  0  0  0  0
  -0.07830  -1.25420  -0.00010 C   0  0  0  0  0  0
   1.15480   0.00000  -0.00010 S   0  0  0  0  0  0
  -0.07830   1.25420   0.00020 C   0  0  0  0  0  0
  -2.19850   1.27300  -0.00390 H   0  0  0  0  0  0
  -2.19850  -1.27300   0.00050 H   0  0  0  0  0  0
   0.11440  -2.31680   0.00010 H   0  0  0  0  0  0
   0.11440   2.31680   0.00030 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  1  5  2  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  5  9  1  0  0  0
M  END
$$$$
2,3-pentanedione
RL                  3D
 Structure written by MMmdl.
 15 14  0  0  1  0            999 V2000
    5.1530   -6.4283    0.0933 C   0  0  0  0  0  0
    6.6739   -6.4084   -0.0039 C   0  0  0  0  0  0
    7.4187   -7.7558    0.0765 C   0  0  0  0  0  0
    8.9482   -7.7250   -0.0275 C   0  0  0  0  0  0
    9.6017   -9.1177    0.0230 C   0  0  0  0  0  0
    7.2854   -5.3481   -0.1409 O   0  0  0  0  0  0
    6.7987   -8.8118    0.2208 O   0  0  0  0  0  0
    4.8488   -6.6101    1.1235 H   0  0  0  0  0  0
    4.7447   -7.2211   -0.5335 H   0  0  0  0  0  0
    4.7383   -5.4751   -0.2336 H   0  0  0  0  0  0
    9.3301   -7.1055    0.7842 H   0  0  0  0  0  0
    9.2161   -7.2216   -0.9570 H   0  0  0  0  0  0
    9.3737   -9.6280    0.9595 H   0  0  0  0  0  0
   10.6858   -9.0401   -0.0572 H   0  0  0  0  0  0
    9.2519   -9.7497   -0.7944 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
M  END
$$$$
1-methylpyrrole
RLJmol version 12.1.4_dev  2010-08-06 18:30
EXTRACT: ({0:12})
 13 13  0  0  0
 -0.2647   -0.358400 0.0       N 
 1.0855    -0.356700 0.0       C 
 -0.683500 0.9235000 0.0       C 
 -1.096100 -1.52     0.0       C 
 1.5429    0.9565000 0.0       C 
 0.4186999 1.7684    0.0       C 
 1.6898    -1.1835   0.0       H 
 -1.6572   1.2362001 0.0       H 
 -0.8973   -2.1226   -0.8879   H 
 -0.8973   -2.1226   0.8879    H 
 -2.1599   -1.271800 0.0       H 
 2.5182    1.262     0.0       H 
 0.4010999 2.789     0.0       H 
  1  2  1
  1  3  1
  1  4  1
  2  5  2
  2  7  1
  3  6  2
  3  8  1
  4  9  1
  4 10  1
  4 11  1
  5  6  1
  5 12  1
  6 13  1
M  END
$$$$
pyridine
RLJmol-12_04031221143D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:10})
 11 11  0  0  0  0              1 V2000
  -0.00010  -1.39330  -0.00030 C   0  0  0  0  0  0
  -1.19110  -0.68350  -0.00020 C   0  0  0  0  0  0
  -1.15180   0.69800   0.00020 C   0  0  0  0  0  0
   0.00010   1.34000   0.00010 N   0  0  0  0  0  0
   1.15190   0.69780   0.00000 C   0  0  0  0  0  0
   1.19100  -0.68370   0.00000 C   0  0  0  0  0  0
  -0.00020  -2.47330   0.00380 H   0  0  0  0  0  0
  -2.13760  -1.20360  -0.00080 H   0  0  0  0  0  0
  -2.07510   1.25820   0.00030 H   0  0  0  0  0  0
   2.07530   1.25800  -0.00050 H   0  0  0  0  0  0
   2.13750  -1.20390   0.00030 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  1  6  2  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
M  END
$$$$
2-methyl pyrazine
RLJmol version 12.1.4_dev  2010-08-06 18:30
EXTRACT: ({0:12})
 13 13  0  0  0
 -1.101773 0.2898365 -0.128183 N 
 1.4371516 1.166391  -0.364238 N 
 -0.098198 -0.572037 0.1943004 C 
 -0.425587 -1.93292  0.6541208 C 
 1.2266431 -0.103030 0.0671287 C 
 -0.896290 1.5611044 -0.560316 C 
 0.4282945 2.0160193 -0.682645 C 
 -1.030556 -1.880676 1.5605347 H 
 -0.987174 -2.458756 -0.119456 H 
 0.4670187 -2.520236 0.8792647 H 
 2.0291042 -0.693745 0.2911142 H 
 -1.687068 2.1657374 -0.788788 H 
 0.6383605 2.9623766 -1.002858 H 
  1  3  2
  1  6  1
  2  5  2
  2  7  1
  3  4  1
  3  5  1
  4  8  1
  4  9  1
  4 10  1
  5 11  1
  6  7  2
  6 12  1
  7 13  1
M  END
$$$$
1-hydroxy-2-propanone
RL
  created with ArgusLab version 4.0.1
 11 10  0  0  0  0  0  0  0  0  0 V2000
    1.8106    1.6211   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    0.2940   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    0.0621    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.7680    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.3292   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    2.1730   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.2349   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.4671   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -1.0469    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -1.6737   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.2542    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
$$$$
furfuryl mercaptan
RLJmol-12_04041205073D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:12})
 13 13  0  0  0  0              1 V2000
   2.26951   0.16990  -0.52482 S   0  0  0  0  0  0
   1.05584   0.73989   0.69691 C   0  0  0  0  0  0
  -0.29544   0.15679   0.37256 C   0  0  0  0  0  0
  -0.77746  -1.01315   0.82885 C   0  0  0  0  0  0
  -2.07043  -1.16635   0.27779 C   0  0  0  0  0  0
  -2.30112  -0.08082  -0.48242 C   0  0  0  0  0  0
  -1.22493   0.71987  -0.41657 O   0  0  0  0  0  0
   3.40827   0.75826  -0.11728 H   0  0  0  0  0  0
   1.36199   0.41597   1.69169 H   0  0  0  0  0  0
   0.99769   1.82797   0.67107 H   0  0  0  0  0  0
  -0.27327  -1.70338   1.48899 H   0  0  0  0  0  0
  -2.74344  -1.99596   0.43633 H   0  0  0  0  0  0
  -3.20080   0.11543  -1.04664 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  3  7  1  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
M  END
$$$$
acetic acid
RLJmol-12_04041204593D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:7})
  8  7  0  0  0  0              1 V2000
   1.42090   0.41220   0.00000 C   0  0  0  0  0  0
  -0.01150  -0.05590  -0.00000 C   0  0  0  0  0  0
  -1.01060   0.84050   0.00000 O   0  0  0  0  0  0
  -0.26070  -1.23820  -0.00000 O   0  0  0  0  0  0
   1.44710   1.50190   0.00000 H   0  0  0  0  0  0
   1.92590   0.03660   0.89000 H   0  0  0  0  0  0
   1.92590   0.03660  -0.89000 H   0  0  0  0  0  0
  -1.91270   0.49250   0.00000 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  3  8  1  0  0  0
M  END
$$$$
2-oxopropyl acetate
RLJmol version 12.1.4_dev  2010-08-06 18:30
EXTRACT: ({0:15})
 16 15  0  0  0
 0.4954020 -0.343009 0.0475847 O 
 -1.672791 2.2742598 -0.595558 O 
 1.9890711 -1.759791 0.3401362 O 
 -0.672611 0.3122515 -0.004810 C 
 -0.616827 1.6588863 -0.539237 C 
 0.565456  2.3470068 -1.012790 C 
 0.8023407 -1.481392 0.4378428 C 
 -0.091126 -2.482727 0.9832631 C 
 -1.082180 0.3762464 1.0081592 H 
 -1.366384 -0.261145 -0.627583 H 
 0.4355551 2.6196587 -2.061686 H 
 0.7193115 3.2560475 -0.428519 H 
 1.4749801 1.750087  -0.938217 H 
 -0.068543 -3.378643 0.3612658 H 
 0.2157884 -2.740964 1.9977438 H 
 -1.127440 -2.14677  1.0324072 H 
  1  4  1
  1  7  1
  2  5  2
  3  7  2
  4  5  1
  4  9  1
  4 10  1
  5  6  1
  6 11  1
  6 12  1
  6 13  1
  7  8  1
  8 14  1
  8 15  1
  8 16  1
M  END
$$$$
propanoic acid
RLJmol-12_04041205123D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:10})
 11 10  0  0  0  0              1 V2000
   1.99710  -0.06600   0.00000 C   0  0  0  0  0  0
   0.75730   0.83050   0.00000 C   0  0  0  0  0  0
  -0.48240  -0.02640  -0.00000 C   0  0  0  0  0  0
  -0.38430  -1.23070  -0.00000 O   0  0  0  0  0  0
  -1.69550   0.54810   0.00000 O   0  0  0  0  0  0
   1.99040  -0.69530   0.89000 H   0  0  0  0  0  0
   1.99040  -0.69530  -0.89000 H   0  0  0  0  0  0
   2.89370   0.55380   0.00000 H   0  0  0  0  0  0
   0.76390   1.45980   0.89000 H   0  0  0  0  0  0
   0.76390   1.45980  -0.89000 H   0  0  0  0  0  0
  -2.46100  -0.04260   0.00000 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  5 11  1  0  0  0
M  END
$$$$
furfuryl alcohol
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
   -0.9718   -1.3817    0.2186 O   0  0  0  0  0  0
    1.4013   -0.9439   -0.0041 C   0  0  0  0  0  0
    1.4992   -1.6413   -0.8368 H   0  0  0  0  0  0
    1.6345   -1.4987    0.9054 H   0  0  0  0  0  0
    2.3449    0.0969   -0.1625 O   0  0  0  0  0  0
    3.2082   -0.2842   -0.1979 H   0  0  0  0  0  0
   -2.1599   -0.7179    0.2561 C   0  0  0  0  0  0
   -1.9651    0.6280    0.1279 C   0  0  0  0  0  0
   -3.0335   -1.3421    0.3770 H   0  0  0  0  0  0
   -0.5596    0.8089    0.0025 C   0  0  0  0  0  0
   -2.7344    1.3862    0.1247 H   0  0  0  0  0  0
   -0.0107    1.7318   -0.1180 H   0  0  0  0  0  0
   -0.0011   -0.4378    0.0633 C   0  0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 13  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 10 12  1  0  0  0
 10 13  2  0  0  0
M  END
$$$$
butyrolactone
RLJmol-12_04041205153D 1   1.00000     0.00000     0
Jmol version 12.1.42_dev  2011-02-16 08:29 EXTRACT: ({0:11})
 12 12  0  0  0  0              1 V2000
  -2.00940  -0.03580  -0.06460 O   0  0  0  0  0  0
  -0.80390  -0.00960   0.01230 C   0  0  0  0  0  0
  -0.05750   1.10070  -0.02080 O   0  0  0  0  0  0
   1.35920   0.79930   0.10740 C   0  0  0  0  0  0
   1.49300  -0.70830  -0.20220 C   0  0  0  0  0  0
   0.08150  -1.22700   0.16670 C   0  0  0  0  0  0
   1.93520   1.38380  -0.61010 H   0  0  0  0  0  0
   1.69830   1.00700   1.12220 H   0  0  0  0  0  0
   1.71010  -0.87250  -1.25770 H   0  0  0  0  0  0
   2.25320  -1.17040   0.42770 H   0  0  0  0  0  0
   0.06450  -1.59130   1.19390 H   0  0  0  0  0  0
  -0.23010  -2.01120  -0.52330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
$$$$
</ModelData>
</Models>
##$PEAKS=
<Peaks type="GC" xUnitsExpected="minutes"  >
<PeakData id="1" title="acetaldehyde (#3, 6.53)" peakShape="sharp" model="coff.1"  xMax="6.63" xMin="6.43" />
<PeakData id="2" title="2-methyl propanal (#7, 8.47)" peakShape="sharp" model="coff.2"  xMax="8.55" xMin="8.37" />
<PeakData id="3" title="acetone (#8, 8.66)" peakShape="sharp" model="coff.3"  xMax="8.74" xMin="8.57" />
<PeakData id="4" title="methyl acetate (#9, 8.85)" peakShape="sharp" model="coff.4"  xMax="8.95" xMin="8.76" />
<PeakData id="5" title="2-methyl furan (#10, 9.84)" peakShape="sharp" model="coff.5"  xMax="9.94" xMin="9.74" />
<PeakData id="6" title="2-butanone (#13, 11.1)" peakShape="sharp" model="coff.6"  xMax="11.2" xMin="11.0" />
<PeakData id="7" title="2-methyl butanal (#14, 11.44)" peakShape="sharp" model="coff.7"  xMax="11.52" xMin="11.34" />
<PeakData id="8" title="3-methyl butanal (#15, 11.63)" peakShape="sharp" model="coff.8"  xMax="11.73" xMin="11.54" />
<PeakData id="9" title="ethanol (#16, 12.4)" peakShape="sharp" model="coff.9"  xMax="12.5" xMin="12.3" />
<PeakData id="10" title="2,3-butanedione (#20, 13.85)" peakShape="sharp" model="coff.10"  xMax="13.95" xMin="13.75" />
<PeakData id="11" title="thiophene -internal standard (#25, 15.75)" peakShape="sharp" model="coff.11"  xMax="15.85" xMin="15.65" />
<PeakData id="12" title="2,3-pentanedione (#30, 17.43)" peakShape="sharp" model="coff.12"  xMax="17.53" xMin="17.33" />
<PeakData id="13" title="1-methyl pyrrole (#43, 21.3)" peakShape="sharp" model="coff.13"  xMax="21.4" xMin="21.2" />
<PeakData id="14" title="pyridine (#47, 24.1)" peakShape="sharp" model="coff.14"  xMax="24.2" xMin="24.0" />
<PeakData id="15" title="2-methyl pyrazine (#57, 27.7)" peakShape="sharp" model="coff.15"  xMax="27.8" xMin="27.6" />
<PeakData id="16" title="1-Hydroxy-2-propanone (#61, 29)" peakShape="sharp" model="coff.16"  xMax="29.1" xMin="28.9" />
<PeakData id="17" title="furfuryl mercaptan -internal standard (#77, 33.2)" peakShape="sharp" model="coff.17"  xMax="33.3" xMin="33.1" />
<PeakData id="18" title="acetic acid (#78, 33.8)" peakShape="sharp" model="coff.18"  xMax="33.9" xMin="33.7" />
<PeakData id="19" title="2-oxopropyl acetate (#79, 34.2)" peakShape="sharp" model="coff.19"  xMax="34.3" xMin="34.2" />
<PeakData id="20" title="propanoic acid (#87, 36.2)" peakShape="sharp" model="coff.20"  xMax="36.3" xMin="36.1" />
<PeakData id="21" title="Furfuryl alcohol (#98, 40.4)" peakShape="sharp" model="coff.21"  xMax="40.49" xMin="40.3"  />
<PeakData id="22" title="butyrolactone (#99, 40.6)" peakShape="sharp" model="coff.22"  xMax="40.7" xMin="40.51"  />
</Peaks>
##XLABEL= Time (minutes)
##YLABEL= Relative Intensity
##XUNITS= MINUTES
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 7.500000E-05
##FIRSTX= 5
##FIRSTY= 5.250000
##LASTX= 4.232800E+01
##NPOINTS= 980
##MINY= 5
##MAXY= 80
##XYDATA= (X++(Y..Y))
5G0000M13M00YN47N73N60N74N60j080j720j707Tj706M426Q00G3333
5.839A00000O667j3334j3333T%TJ3333K3373j760j2120Tm773k840F8427
6.411A24787O68120J28440J45320p85160j49400m7654j493j507j493G8467
6.83G6960j013m94m93n07m93TJ253K387K400K386J2960K5214O7226D07493
7.402B14773j12800j8293p200N07M93TN07M93J47%UJ5480L12560G59013
8.012F32200l71627j36360l3213o387o373o387j520%J09360K3040F51173
8.47A066667p73360N73360K00000%To23947k96507j3666O7106Q67014E81080
8.927B77120j76680n627n626n627N73K827K840TK827l74k866k867H6493
9.461H3627j374M40M54M40UM53K1507L4013Q61360O4867r8800p08547A73600
10.033A04240k653J9800j74O8667m5520l4120k2027J987TJ986J987A01747
10.529A08733O974K8453M0840n3693m0747j987k000j986k000J413H6653
10.986A06280O5947O55693K38747j55160l27787l13467j04760m2880A14627
11.368D40267L66226K60174%m00000k00000K79280L20720q57227r2227A17213
11.787A17213%TK67J000WJ227J600J586J600L8160J66680K62734K70600D00000
12.473F13813r0520k43466j47147j6640R987N4040K40453j48493j43174A26573
12.893A24293k280UK14M93TN07M93O54P893Tl453o427o440n000L414A21587
13.579A24987L400L413p893n907l987M1867K44120N33333k56040m32506C11773
14.037C67347j72894m1933j2107j1533j000r87j000Uj06L960UP86A33787
14.646A31867%WJ600M000L986J2160K1560j7626j8840m814j146j147A30453
15.295A29307P653J1827M733p800r307N667N8933L97734L96613P1307A066667
15.752A066667%Ul70427r2413j89267r1493l5400j8427l0480k4693A95427
16.248A88240p187p173l320J333O027J9960L2773l8080k8533j0880B01320
16.706B01293k9973j2293P986l960o093p987p973k867O54O66O67K760A54840
17.239A49667j1974J4654K46333L04920L04907o96534j26533m0800A42107
17.62A43707J586j73o040TK187J9600K9560M1160k2467n9333R86A45733
18.117A46093k000k653k867k866k854k866J453L973L960TL987M000A47667
18.65A41240o440n640K653K640K654K653J3747L1626K1560j4786A63093
19.108A34467k347L947k947J0413J3840J3854K0106l4533j2613l334A37533
19.565A34213k346%Vq0m94n06n07m93n07n20n73n60n74n60n86o67A24573
20.327A23907o67P07J133J147J133J147J1360J4440p974p973o827A24800
20.824A21587j987k000L4973L987l6560M2973K987k1947j3160N3947B38733
21.281D87573L91254j50680k23574k85546m1574l6853P987J0240J0520A96667
21.7B20627m7600j6054n573n587m826L986L987K867l307k280Vj533A38360
22.311A38867M93N07M93%q00Yq93q94q93Tq80q94m80%Vk53q00Tp87A38747
23.378A58227K1253n413j8467j1973j1774j013j000r73o67To53o67A28800
23.912A30200J320L2120L59480M04200J39347%Tj05480k49240l38347C29800
24.369B82933o6813N360k0133k0147k0307r666k000TP000O386j9946A31493
24.865A26800m680Tn87P894J0986L38627J25187j87707o8347j76133A73840
25.322A26880l987l986l987l560%XM440Q893Q907J6720K1427k8440A70573
26.009A51147j9427Tj413m93n07m93m94J387K3120K1560N3627l9320A34720
26.543A10147n987K307N320TN333j667p840k280Vo53J333J334J333A07853
27.191I5667p240l987J55227M30613K32333n39880j96360m0533J37080B01920
27.61I48733J17934r23720J3800o1027j6240K000UJ987J5666J3187A13120
28.106A09933l200M187Q893Q907R2253L88067k06013k37440N1333A48027
28.526A51027K986r60o66%TM26K667K653M6920M8800Q12814%p30640B73480
29.097B31387o2640p054p040K6467L4387k7254k0013J5360p013p014A62560
29.555A55547o160m94n06m94n06m94L654J5680J58266m0240j9866A86013
30.051B34173Q1747L1973M4307j1693o8200j00507k4600k8440M80A81587
30.47B13373M5240m8626m8627j2987K654K666K654N600J2853TO947A89280
30.966A95960N4773k1333TN613K5720k1240p360Vk6853N266N254M106A80493
31.576A84480J57760n0693n4280l4654k0306n520k400Tj827J333J334A84213
32.071A96107J1906J1894J040r067r053M26O574J3146j33j3467j2760A84640
32.567A77293N587TN586K280%k066n320l774K987L000K747K000J986F47867
33.139A029667L7000%To4320k51760r7480k46000r9587p3240k5653B20467
33.597B34053L8520M81080J7787J02427j33734k24106p9067n1387C41160
33.978C14747j0707m987m986M4053M52507K8266m59626N1520K29200D26387
34.397B83413l8520n626n627m800K653K654j760k280VM706O987TM480B98387
35.045C70320j08587k5680l200l186l200n587o427o426m960R200TJ8186E32307
35.579F21853j39680j80026P973r373m0974n4333L947L933M2667k1334B13320
36.037B15293L8974l6787L57680L82413m92146j57294r4960l5133A57013
36.419A47027J9960J9920J7960k0960k1534m266j7774j000Tj293j720A33600
36.914A31880j720l73K973TQ467O0707J04493p1667o5346K6346m0640A42240
37.409A36987l027l013J3493L0933J5494l5200j5854j320L574R973C30200
37.867B56520r0600k5453R306Q374j000Tl87L000TR73o386o387Tj826A44187
38.477A52173P987j3080j6147p000l000TK307M000L227K626M54m054A26013
39.011A25680q00UJ280L253O574O186j986j627j333j334j346j334A30280
39.583A28947R73R87J426J5960J5814J7786k9920r306p560K000TJ813A42053
40.116A43187J146J134K7426L05960TK81854l63000n2414k17266j60907B34467
40.574E20787M25520k52187l37920j60613k3987j2120o787l986l987A40733
40.994A40667%l120n254q053Tl827K493K494K493TK494J706R87J000A29507
41.604A30507R86R4m40m54m40m53m40m67j000r86q94%TN74L400UA40187
42.328A43587  $$checkpoint
##END=