Identifying foreign data files
The criteria by which NUTS identifies the origin of NMR data are as follows, although the list is not complete, because new import types are added frequently. See also the section on data importing.
ATI Reads first line of an ASC header file. All characters are read in an ASCII text line until "\n" is found or the first 80 characters are read. If the first two words are FILE and VERSION (case insensitive) the file is identified as ATI.
Analogic data usually comes as two separate files, one with a base name and an extension of "SPC" and another with the same base name with the extension "ANM". The SPC file contains a 256 header and the binary data. This header contains some file information. If the second byte of the selected file (usually *.SPC) is 4D hex AND the second file (*.ANM) is present then identified as an Analogic file. Some additional parameters are obtained from the *.AMN file.
ASCII data is assumed to be in the format of (real, imaginary), with one pair of data points per line. A few basic parameters will be read if correct keywords are found. See details. ASCII data must be imported by choosing Import File/ASC import from the File menu. Auto-detect with the IM command will not recognize an ascii file.
Bruker ASPECT 3000 The first 3 bytes of the file are converted to a long word. If the word is 4687093 the file type is Bruker Aspect 3000. If the word is -687033 the file type is Bruker Aspect 3000 with the three bytes swapped. If the word is -4061952 the file type is Bruker Aspect 3000 transferred by BrukNet with packet information to be stripped. See also: Bruker data.
Bruker UNIX Bruker saves multiple files for each FID/spectrum, saved under a directory whose name is the name supplied by the user when the data were acquired. Within that directory is another directory whose name is an experiment number (usually 1). Within THAT directory are several files, including one called "fid" for 1D data or "ser" for 2D data which contain the actual data. Select "fid" or "ser" (as appropriate) for importing into NUTS. NUTS retrieves parameters from the "acqus" and "acqus2" files, which must be present. It is important to recreate the directories on the PC and that the file names remain unchanged, as this is how Nuts identifies the data as Bruker. The translated file is given a name corresponding to the top directory name with an extension of fid or ser, as appropriate. NB: During the import process a NUTS file will be created in the current NUTS data directory with the name of the directory two levels above the "fid" or "ser" file. If for some reason this is not a valid name the file will be given the name $BRUKER.IMP.
Bruker SGI -- Files from some Bruker systems with SGI computers create files which have 3 bytes of Aspect data stuffed into an SGI 4-byte word. The other byte is zeros with no attempt at sign extension. This type of translation can be forced with the File / Import / Bruker Unix SGI menu selections.
To attempt an autodetection on these files, the examples to date seem to have line 4 of the ACQUS file set to:
##ORIGIN=UXNMR/P, SPECTROSPIN AG
NUTS will search for the line starting ##ORIGIN and see if it contains the string UXNMR/P. If it does it will do a 24 bits stuffed into a 32 bit word type translation. Otherwise the auto-identification process is the same as the process for Bruker UNIX.
Chemagnetics -- If the file name is "d" with no extension and the same directory contains a file with the name "pg", then the file is identified as a Chemagnetics file. The imported file will be given the file name of the selected file's parent directory with a "$" appended to the front of the file name. Resulting file names with a base name greater than eight characters will truncated to eight characters.
Felix New Format If the first word in the file is in hexadecimal 0x01020304 the file is detected as Felix New UNIX format.
GE OMEGA If the file is a power of 2 in size, the current directory is examined for a file with the same base name but with the extension "HED". If found the file is identified as GE OMEGA. These are the files created by the Omega's Export routine. The data can also be exported as a single file, which can also be detected and imported by NUTS.
Hitachi files created on the Hitachi NMR systems and read into Labcalc GRAMS/386 DOS software for saving are detected by the second byte in the file header. If the second byte is 4D hex then the file is translated as "old style" GRAMS/386. If the second byte is 4B hex it is translated as "new style" GRAMS/386 with LSB 1st. If the second byte is 4C hex it is translated as "new style" GRAMS/386 with the MSB first. Files from an Hitachi instrument have some parameters like SF, SW and OF1 in the header area region identified as spare. All files identified as above are considered to be real (not complex).
JCAMP data is assumed to be in the format XYDATA= (X++(Y..Y)). Only real data can be imported at this time. Parameters are imported as desccribed in Davies & Lampen, Applied Spectroscopy, 47 (8), 1093-1099, 1993.
JEOL Delta (exported as JEOL Generic) These files are identified by their "BIN" extension. A second file should be present with the same name, but with a file extension "HDR", which contains parameters. These files are 64 bit IEEE double precision Floats. These are converted to 32 bit PC type floats in the CDFF file format.
JEOL GX and EX files -- If the file name extension is "GXD" the file is detected as JEOL GX or EX. A second file with the same name, but with the extension "GXP" contains parameter information. The parameter names are not the same for the 2 file types, so Nuts looks for and reads multiple key words for each parameter.
JEOL Lambda files -- If the first item in the file is "JEOLUSF001", the file is identified as JEOL Lambda format.
LYBRICS (PCNMR) files are detected by reading the beginning of the selected file and looking for the string "KEYS". If found, the file is assumed to be in the LYBRICS file format.
Nicolet 1280 The file is read as a packed 1280 word and the first Nicolet 20 bit word is read. If it is 11378 the Nicolet header size is subtracted from the filesize and the number of Nicolet 20 bit words is calculated. If this is a power of 2 then the file is an NT TMON file. If it is not a power of 2 the file is an NT Dexter file. If the first word is 12818, the file is a QE file. If the first word is 57923, the file is a GN file. If the first word is 11378, the file is a NT TMON file transferred by NicNet. If the first word is 12818, the file is a QE file transferred by NicNet. If the first word is 57923, the file is a GN file transferred by NicNet.
NMRi data is identified by detecting reasonably valid values at the expected locations corresponding to quadrature flag, FT flag and SF. Nuts will check for these values using byte order for either VAX or Unix systems.
SMIS If the file name extension is MRD the file is detected as SMIS type.
Tecmag MacFID and MacNMR files are identified by looking at the resource fork for valid values for Type and Creator, and also looks for a Version number in the range 9001 to 9712 at the appropriate location.
Varian UNIX Varian saves multiple files for each FID/spectrum. The files are in a directory whose name is the name supplied when the data were acquired. One of the files in that directory is called "fid" and is the actual data. If there is also a file with the name "procpar", Nuts identifies the file type as Varian Unix. To import the data, the user should select "fid". NUTS retrieves parameters from the other files. NUTS will save the translated data as a file whose name is the name of the directory and whose extension is fid.
Varian data from Gemini, XL and VXR 4000 spectrometers can be translated into the Common Data File format using a utility called V_Helper written by Steve Silber at Texas A&M University. This allows the PC to read Varian floppies and translates the data into various fomats. A version of V_Helper for use with NUTS is available through Acorn NMR for a small fee.
In a similar manner, GE data from QE+ spectrometers can be transferred via floppy using a utility program available from Ken Ratzlaff at University of Kansas.
Last updated 7/28/99.