How to load NMR data

Rnmrtk is able to load data in a wide variety of formats. Support for some formats is "built in". The formats supported by built-in commands (and the name of the corresponding command) are

Rnmrtk version 2 section files, LOADSEC
Data from JEOL GX spectrometers, LOADGX
Felix mat files (real-only data), READMAT

For other formats, there is a generic LOAD command. To use it, you must tell Rnmrtk the format of the data. This is done using a parameter file, which typically has the file name extension .par. If the data is contained in the file fid.dat, the parameter file should be given the name fid.par. The parameter file is ASCII, so it can be created using a text editor. To be able to process a file, at the very least you have to know the number of points in each dimension, the format used to represent the data (i.e., floating point or integer, etc.), and the layout of the file (the order of the dimensions, the amount of data at the beginning of the file, the amount of data between rows of the data, and so on).

The simplest way to describe the contents of the parameter file is to give some examples:

2-D:

• Data collected using a Varian UNITY+ spectrometer
• The same data set, after it has been converted to Felix format by the program u2f
• Data collected on a Bruker AMX spectrometer
• Data collected on a Bruker DMX spectrometer

3-D:

• Data collected using a Varian Unity+ spectrometer
• Data collected using a Bruker AMX spectrometer

If none of these examples is appropriate, check the documentation for the LOAD command for details on how to create .par files for other formats.

It is usually a good idea to check the parameters after loading the data (using SEEPAR) to make sure that the .par file was written correctly.