It is easy to work with iNMR: it automatically recognizes the file format of your spectra, and automatically saves your work into separate files (preserving the integrity of the original data). You don’t have to worry about converting files from one format to another or about saving them.
Just remember there is no substitute for your original data. iNMR cannot save a spectrum in the Bruker format, in the Varian format etc. For this reason the command “Save As” has been renamed: the word “save” would have given a false sense of security!
iNMR can save a spectrum in many standard formats that are universally accepted. The command “Export” is exactly the same as the command “Save a Copy As” found in other software. What is different is the purpose it’s used for - to make the spectrum readable for an external application.
You can save any spectrum in ASCII format, which is recognized by word-processors and spreadsheet applications. It consists of a series of numbers separated by tabs (or commas) and end-of-line characters. To change the separator, choose iNMR > Preferences and click Files.
In the 1-D case, you can create a table with 2 columns (frequency & intensity). This option is called “ASCII x+y”. Alternatively, you can export the intensities only (“ASCII intensities”).
The FID is always reported in two columns (real and imaginary components).
A 2-dimensional spectrum is saved as a large table: the first column contains the frequencies in ppm units, while the other columns correspond to the rows of the spectrum.
iNMR is able to read the spectra it has exported in ASCII format.
Use this function, for example, to create tables of binned spectra. After all the spectra have been overlayed in the same window, you can create an ASCII table containing all the spectra synchronized (each spectrum in its own column) and normalized (each overlay multiplied by an individual amplification factor that can be set by the user). The frequency values are taken from the main spectrum (the one giving the title to the window). When an overlay does not have points at the same frequencies as the main spectrum its intensity values are interpolated. If the digital resolution of the overlay is very different from that of the main spectrum (more than 100%), that overlay will not be included in the table (you need to change the number of FT points for that spectrum).
1-D spectra and FIDs can be exported as JCAMP-DX files. This is the standard endorsed by IUPAC for exchanging spectral data among different computers and programs.
The standard requires a truncation of each data point to the lower integer. Before truncation, however, points are also pre-multiplied by a user-controlled factor. In fact, the degree of the truncation can be adjusted by you - if you magnify the spectrum (say by pressing the '+' key one or more times) before creating the JCAMP file, your spectrum will be less truncated. On the contrary, if you reduce the magnification of the spectrum, the spectrum will be more truncated. The former case reproduces the noise more accurately but generates a larger file in which some lines may contain more than the 80 character limit specified by the standard (irrelevant in most cases).
iNMR also reads JCAMP-DX files.
Transformed 2-D and 3-D spectra can be exported in the *.ucsf format defined by Sparky (UCSF stands for: University of California, San Francisco). Once in this format, your spectra can be visualized with CARA too.
Transformed 1-D and 2-D spectra can be exported in the format defined by NMRPipe.
This option/shortcut first saves the document then creates a “Gnu zipped” version of it.
To achieve the maximal compression, only the data points and the iNMR-specific information are preserved.
The purpose of this procedure is to create a compressed version of a document for short-term use and
for easy transfer. For example, if you need to send a problematic spectrum to our support team.
This is not a valid option for long term storage, because the resulting archive will be recognized by iNMR only.
Archives created with this function can't contain contain more than a single spectrum.
For more advanced options, plenty of alternatives are available in the operating system.
This command appears, on the Mac, when you press the alt key. iNMR can generate a different file for each open window. The name of each file will be the window title + the extension that identifies the file format. When generating these files, iNMR will delete any older file with the same name found at the same location, without notifying the user!