NMR@CEMHTI

Bruker Formats

Unix TopSpin

The XWinNMR files are stored in a hierarchical format
Name/ExpNb/pdata/ProNb

• Acquisition parameters and raw data reside at the ExpNb level and dmfit uses the following :
  • acqus acqu1s acqu2s acqu3s : the acquition parameters of 1D, 2D, 3D experiments
  • ser of fid : binary coded data (see below)
  • pulseprogram audita.txt vdlist... : text files relevant to the current experiment
    they can be viewed in dmfit from the "SpecParam" dialog by clicking the "Edit Param >>" button
Processing parameters and processed data reside at the ProcNb level and dmfit uses the following :
• procs proc2s proc1s proc3s : the processing parameters of 1D, 2D, 3D experiments
• 1r 1i - 2rr 2ir 2ri 2ii - 3rrr... : binary coded data (see below)
• auditp.txt... : text files relevant to the current experiment
  they can be viewed in dmfit from the "SpecParam" dialog by clicking the "Edit Param >>" button

Coding of the fid ser 1r 1i 2rr 2ri 2ir 2ii 3rrr... files

The binary coding is identified using the following 2 parameters:

• BYTORDx : byte ordering (BYTORDA for acquistion in acqus, BYTORDP for processing in procs)
  • 0 : no reordering for Windows machines
  • 1 : data has to be swapped for a Windows machine
• DTYPx : for the data type (DTYPA for acquistion and DTYPP for processing in procs)
  • 0 or integer
  : data are stored as integer
  • 1 or float
  : data are stored as float - this does not seem to be used by any Bruker software ?
  • 2 or double
  : data are stored as double precision

to my knowledge BYTORDA/P is only used with DTYPA/P integer...

WinNMR .fid .ser .1r .rr...

The WinNMR format is directly derived from the XWinNMR / TopSpin hierarchy by building a root name ExpNbProcNb and adding an extension - this naming has the advantage to avoid the folder hierarchy with all relevant files at the same level in the same directory. The ExpNbProcNb can be replaced by an explicit name like xxx.1R or xxx.fid :

• 1D file:
  • acqus -> .aqs for 1D
  • procs -> .fqs for 1D
  • 1r -> .1r for 1D
  • .fid -> .fid for 1D
• nD file:
  • acqu2s -> .fa2
  • proc2s -> .fp2
  • acqu1s -> .fa1
  • proc1s -> .fp1
  • ser -> .ser
  • 2rr -> .rr 2ii->ii ...
  • 3rrr -> .rrr ...