File format used by the dmfit program


The "dmfit" & "Edit NMR" programs can read in different file formats that they read in using automatic detection routines :

Bruker Formats [1r 2rr 3rrr fid ser and .1r .rr .rrr .fid .ser]

  • Native Bruker XWinNMR format from the spectrometer (Unix, WindowsNT and Linux ) (read only)
  • WinNMR (Windows PC) file format (read and save)
more details on the Bruker Formats...

ASCII files [.txt .hz .ppm .asc]

  • Ascii files is a list of X and Y coordinate with even spacing in X - Hz (read and savedownload an example
    typical file :
    ti: string title
    ##freq <frequency in MHz>        // optional
    x1 y1
    x2 y2
    xn yn
    Important remark :
    + the dX increment is computed from xn and x0 dX = (xn-x0)/(n-1)
    + the sweep width Sw is taken as n*dX to be compatible with Fourier transfromed data

SIMPSON like 1D and 2D [.spe]

File extension is ".spe". dmfit can read SIMPSON ascii coded data (no binary coding).
It uses a SIMPSON like format to read/save computed intermediate spectra (stored in the temp directory of the computer)
It can read/save in this format.
more information and examples for Simpson like Formats...

Core Scientific Data Format - CSDF - under development

The CSDF format is a Json based format that we (Philipp Grandinetti - RMN, Thomas Vosegaard - SIMPSON and related tools, Dominique Massiot - dmfit) currently develop to allow cross exchange of data between processing, fitting or modeling softwares...

more details on the Csdf Formats...

The "dmfit" & "Edit NMR" programs only save using the  following formats :
+ WinNMR (Windows PC) file format
+ Ascii files (list of X and Y coordinate with even spacing in X - Hz)

Native Bruker XWinNMR format 

guest is the username
exam1d is the experiment name
1 is the experiment nb, it contains fid, aqus, acqu2s, ser, pulprogram  files
pdata contains the processed data
1 is the process nb, it contains the 1r, 1i, procs, 2rr, 2ii, 2ir, 2ri, proc2s files and many others

WinNMR PC format 

All files reside in a single directory named with the experiment name. correspond to experiment e and process p files ( is exp7 proc 1)
dmfit and EditNMR programs accept names as well as numbers
The correspondance between XWinNMR is the following :

1D dataset    
XWinNMR WinNMR PC Content
acqus 007001.aqs acquisition paramters
procs 007001.fqs process parameters
fid 007001.fid raw fid data points
1r 007001.1r spectrum real part data points
1i 007001.1i spectrum imaginary part data points


2D dataset    
XWinNMR WinNMR PC Content
acqus 007001.fa2 acquisition paramters F2
procs 007001.fp2 process parameters F2
acqu2s 007001.fp1 acquisition paramters F1
proc2s 007001.fp2 process parameters F1
ser 007001.ser raw ser data points
2rr 007001.rr 2D spectrum real part data points
2ii 007001.ii 2D spectrum imaginary part data points

The acqu & proc files are now in ascii and were previously binary coded, dmfit and EditNMR can read and save both.
fid, ser, 1r, 1i, 2rr, 2ii, 2ri and 2ir contain integers with encoding depending upon the OS used.
WinNMR data files (ser, fid, 1r, 1i, rr, ii...) are usually stored in float format.