Exporting data

Exporting data

NUTS allows data to be exported as ASCII and as JCAMP-DX5. Both options are available from the File menu. The ASCII export has some options, as described below.

Data can be exported in a macro using the following macro commands to set the filename to be used, and to increment the file extension of that file for subsequent exports:

Set ExportFile filename

Do increment_export_filename

See also criteria for ascii files to be imported.

EJ -- Export as JCAMP-DX (Real data points only)

This command exports only the real part of the data in the "XYDATA= (X++(Y..Y))" format, and does not use any of the compressed JCAMP formats. Only the displayed region of the spectrum is exported. See Davies & Lampen, Applied Spectroscopy, 47 (8), 1093-1099, 1993.

E6 -- Export as JCAMP-DX using NTUPLES format

The NTUPLES data format supports RI pairs. Bruker software can import and export data in this format using extensions which are Bruker specific. NUTS follows this technique by using extensions to the JCAMP-DX standard which are specific to NUTS. Efforts have been made to make these extensions the same as the Bruker extensions whenever possible. This means that NUTS can import Bruker exported JCAMP-DX spectra and, hopefully, Bruker can import NUTS exported JCAMP-DX spectra.

NUTS can also export 2D spectra in the JCAMP-DX style. This is outside the JCAMP-DX standard definitions and is not supported by Bruker. If we become aware of any further definitions to the JCAMP-DX standard, we will make efforts to keep our exports faithful to the defined standard.

Even though NUTS does export values for TD and TD_2D in the parameters for the number of points in both dimensions of a data set, they are ignored on import, with the actual number of points being determined as the data is being imported.

E1, E2, E3, E4 and E5 - Exporting Data

NUTS provides the capability of exporting data to a file in ASCII format. This is available from the File menu, as Export File, or via keyboard commands E1, E2, E3, E4 and E5, which output the data in different formats. A list of options is provided which includes exporting header plus data points (Full; equivlaent to E1), just the header (E2), just the real points (E3), real and imaginary points (E4) or as PPM and Intensity (E5). The latter could then be imported into another application for line fitting or other analysis.

The output of the Full ASCII export (and the E1 command) looks like the following:

COMMENT: Ethyl Benzene on a QE 300
DATE: 12/31/92
USER: WWC
Complex_Points = 2048 
Spectrometer_Frequency = 300.152374 MHz
Sweep_Width = 4000.00 Hz 
Offset = 1850.00 Hz 
Domain = Time
Scans = 1
DATA Reals,Imaginaries
1528.104614,735.299377
425.757690,927.761475
76.757011,-2591.717285 etc.

The Header only option (E2) gives the following:

COMMENT: Ethyl Benzene on a QE 300
DATE: 12/31/92
USER: WWC
Complex_Points = 2048 
Spectrometer_Frequency = 300.152374 MHz
Sweep_Width = 4000.00 Hz 
Offset = 1850.00 Hz 
Domain = Time
Scans = 1

The output of the Real Data Only ASCII export (E3) looks like the following:

DATA Reals Only
1528.104614
425.757690
76.757011
1459.461060
-1165.192627
-725.373047
-1354.193359 etc.

The output of the R&I Data Only ASCII export (E4) looks like the following:

DATA Reals,Imaginaries
1528.104614,735.299377
425.757690,927.761475
76.757011,-2591.717285
1459.461060,-1324.713379
-1165.192627,-843.652344
-725.373047,-1660.726563 etc.

The output of the PPM, Intensity ASCII Data Pairs export (E5) looks like the following:

12.826818,1528.104614
12.820312,425.757690
12.813805,76.757011
12.807298,1459.461060
12.800791,-1165.192627 etc.

Importing ASCII data

The auto-detect (IM command) routine will not recognize ascii files, so they must be imported from the command line, allowing the file type to be specified. This must be done in the non-2-letter command mode with this series of commands:

2f
im -type asc <ENTER>
2n <ENTER>

NUTS expects the data to be in the form of (real, imaginary) pairs, one pair of numbers per line, but can handle other formats, as follows. If 3 numbers are found per line, NUTS will ignore the first number, and will import the second and third numbers as real and imaginary values, respectively. If only 1 number is found per line, NUTS assumes these are real data points and sets the imaginary points to zero.

Note that if your data is (x, y) pairs (in other words, (frequency, intensity) values), Nuts will "think" that the series of frequency values are the real data points, and the display will appear as a straight diagonal line. The actual data points are interpreted as being the imaginary data points. Execute an RI command to swap real and imaginary points, and you should see the data as expected.

NUTS can read a few basic parameters from the beginning of the file, provided the correct keyword is found. This is equivalent to the Full ASCII export format (E1) shown above. The allowed keywords are:

Spectrometer_Frequency or SF    (in MHz)
domain    (values are time or frequency)
comment:    (note that colon must be included to be recognized)
user:    (note that colon must be included to be recognized)
date:    (note that colon must be included to be recognized)
scans
offset
SW or Sweep_Width    (in Hz)

If no parameters are found, Nuts will import the data, but values for SF and SW must be entered manually.