Export data  (requires Lite version or higher)

Data can exported as ASCII text or in JCAMP format.  The export command can also be used to convert 2D data into a series of separate 1D files.

A description of the JCAMP "standard" can be found at http://www.acornnmr.com/JCAMP.htm 

ASCII exporting can be done with our without a header containing a few spectral parameters.  The ascii data is exported as 3 columns, tab separated: ppm, real, imaginary.  See examples below.

In each case, a file name for the exported data ban optionally be added as a final argument.  If a file name is not supplied, a File Save dialog box will be displayed.

export asc -- export as ascii with brief listing of parameters.  For example:

ASCII Export
Parameters
Comment= Ethyl Benzene on a QE 300
SpectrometerFrequency= 300.152374
SweepWidth= 4000.000000
Domain= frequency
Offset= 1850.000000
Data
12.826898   -1406.671021  -465.478027
12.820387   501.049011    -951.705139
12.813877   -497.739441   -720.001465
[etc]

A previously exported ascii file can be imported.  The format must be as shown above, including the parameter keywords exactly as shown. 

export ascNoHeader -- export just the 3 columns of data.  For example:

12.826898  -1406.671021  -465.478027
12.820387  501.049011    -951.705139
12.813877  -497.739441   -720.001465
12.807366  -312.309021   -1809.125366
12.800857  -809.631470   -1640.432861
[etc]

export jcamp xydata -- export as JCAMP xydata format.  For example:

##TITLE= Ethyl Benzene on a QE 300
##JCAMP-DX= 5  $$Exported NUTS Data File
##DATA TYPE= NMR SPECTRUM
##DATA Class= XYDATA
##ORIGIN= NUTS EXPORT
##OWNER= NUTS NATIVE (RI)
##SPECTROMETER/DATA SYSTEM= NUTS EXPORT
##INSTRUMENTAL PARAMETERS= 
##.OBSERVE FREQUENCY= 300.152374
##.OBSERVE NUCLEUS= 
##NPOINTS= 2048ga 
##XUNITS = HZ
##YUNITS= ARBITRARY UNITS
##FIRSTX= 12.8269   
##LASTX= -0.4997   
##XFACTOR= 1.0
##YFACTOR= 7769.238770
##FIRSTY= -1406.671 
##MAXY= 257425.484
##MINY= -3443.531 
##XYDATA= (X++(Y..Y))
 12.8269 -10928763 3892769 -3867056 -2426403 -6290220 -7143444
 12.7879 -14370135 -3396596 3014334 -5553387 1410171 8311264
 12.7488 -1673623 -2018327 -2024509 -443521 -7521922 -8305057
 12.7098 -13069115 -12916909 990661 99256 -3066198 -524650
 12.6707 -4052930 437064 2664012 -3147970 10110273 -1480580
[etc]

export jcamp ntuples -- export as JCAMP ntuples format.  For example:

##TITLE= Ethyl Benzene on a QE 300
##JCAMP-DX= 5.0  $$Exported NUTS Data File
##DATA TYPE= NMR SPECTRUM
##DATA Class= NTUPLES
##ORIGIN= NUTS FULL (RI) EXPORT
##OWNER= NUTS NATIVE (RI)
##SPECTROMETER/DATA SYSTEM= NUTS FULL (RI) EXPORT
##INSTRUMENTAL PARAMETERS=
##.OBSERVE FREQUENCY= 300.152374
##.OBSERVE NUCLEUS= 
##.DELAY=  0.000000
##.ACQUISITION MODE= SINGLE
##.AVERAGES=  1
$$ Start of Bruker specific JCAMP parameters
##$SW_h= 4000.000000
##$SW_h_2D= 1.000000
##$O1= 1850.000000
##$O2= 0.000000
##$TOTAL_A= 0.0  0.0  0.0  0.0
##$TOTAL_B= 0.0  0.0  0.0  0.0
##$TOTAL_C= 0.0  0.0  0.0  0.0
##$TOTAL_LB= 0.0  0.0  0.0  0.0
##$TD= 2048
##$NPOINTS_2D= 1
##$SFO2= 1.000000
$$ End of Bruker specific JCAMP parameters
$$ NUTS specific parameters
##$NUTS_VERSION= 3
##$AXIS_TYPE=3, 3, 3, 3
##$AQ_mod=1, 0, 0, 0
##$DATE= 12/31/92
##$USER=  NUTS NATIVE (RI)
##$UID=
##$NAME1= 
##$NAME2= 
##$NAME3= 
##$NAME4= 
##$FORMULA=
##$Nucleus1=
##$Nucleus2=
##$Nucleus3=
##$Nucleus4=
##$DECIM=0
##$DOMAIN= 1, 0, 0, 0
##$DSPFVS=0
##$GRPDLY=0
##$POINTS=2048, 1, 1, 1
##$FREQUENCY=300.152374, 1.000000, 1.000000, 1.000000
##$SWEEP_WIDTH= 4000.000000, 1.000000, 1.000000, 1.000000
##$FREQ_OFFSET= 1850.000000, 0.000000, 0.000000, 0.000000
##$PULPROG= One Pulse
##$SOLVENT=
##$PULSE_LENGTH=  0.000000
##$PULSE_ANGLE= -1.0
##$TOTAL_A= 0.0, 0.0, 0.0, 0.0
##$TOTAL_B= 0.0, 0.0, 0.0, 0.0
##$TOTAL_C= 0.0, 0.0, 0.0, 0.0
##$TOTAL_LB= 0.0, 0.0, 0.0, 0.0
##$TEMPERATURE= none
##$CHANGER_SLOT= -1
##$D1_LIST
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000
$$ End of NUTS specific parameters
##NTUPLES= ##DATA TYPE= NMR SPECTRUM
##VAR_NAME= PPM, SPECTRUM/REAL, SPECTRUM/IMAG, PAGE NUMBER
##SYMBOL= X, R, I, N
##VAR_TYPE= INDEPENDENT, DEPENDENT, DEPENDENT, PAGE
##VAR_FORM= AFFN, AFFN, AFFN, AFFN
##VAR_DIM= 2048, 2048, 2048, 2
##UNITS= HZ, ARBITRARY UNITS, ARBITRARY UNITS
##FIRST= 3850.0000 ,  -1406.671021,  -465.478027
##LAST= -150.0000 ,  -557.505432,  -853.042725
##MIN= 3850.000  ,  -3443.530762,  -100636.156250
##MAX= -150.000  ,  257425.484375,  96545.257813
##FACTOR= 1.0,  7769.238562,  19873.573023
$$ Real data points for slice 1
##PAGE= N=1
##DATA TABLE=(X++(R..R)),XYDATA
 12.826898  -1406 501 -497 -312 -809 -919
 12.787855  -1849 -437 387 -714 181 1069
 12.748812  -215 -259 -260 -57 -968 -1068
 12.709769  -1682 -1662 127 12 -394 -67
 12.670726  -521 56 342 -405 1301 -190
 12.631683  -1206 -1051 -1287 -409 -1435 128
 12.592640  34 -1620 -1284 -1243 -2011 -168
 12.553597  -829 -1703 -154 -741 872 195
[etc]

To convert 2D data to a series of 1D files, use the command "export slices".  For example, for 2D data called cosy.2D and having n slices, this command will write to the disk n files, with file names cosy.001, cosy.002, etc.

To do the same thing for 3D or 4D data, use the command "export dearray" (because you are unpacking an array of data).  For example, starting with a 4D data set called mega.4D having 8 blocks, each consisting of 16 planes of 2D data, each of which contains 256 slices, this command will generate 8x16x256 1D data files, with names such as mega_001_001.001 (first block, first plane, first slice).

Last updated: 4/15/07