ADUMP IST SAMPSCHED BLIP MLM SELECT COUNT MSA UNDIAG FLIP PSPREVIEW XPEAKFIT INJECT
The keywords MIRROR0 or MIRROR180 indicate that the program should perform mirror-image LP extrapolation, assuming a linear phase correction of 0 or 180 degrees, respectively. An estimated line width must be provided.
Once invoked, the program accepts the set of commands listed below. In these commands, the symbol "n" stands for a dimension number (1 through 4).
Specify that all frequencies will be given in Hz.
Specify that frequencies will be given in ppm (except for linewidths, which are always in Hz).
Set a range of amplitudes for the synthetic peaks. If amp-high is not given, it is taken to be the same as amp-low.
Set the synthetic peaks' linewidth in a dimension. The linewidth is given in Hz.
Set a range for the peaks' frequencies in a dimension. If freq-high is not given, it is taken to be the same as freq-low. The frequencies can be given in Hz or ppm (see HZ and PPM).
Specify the phase correction to be used in processing a dimension. The synthetic peaks will be generated with a phase opposite to the value specified, so that when the correction is applied the peaks will be in phase.
Specify a set of seeds (one in each dimension) for the subrandom number generator, used to produce the peaks' frequencies.
Specify the number of peaks to generate. The maximum is 100. The amplitude range, linewidths, frequency ranges must have been set previously (see AMP, LWn, and Fn). Phase corrections (PHASEn) are optional. The program will generate this many peaks, with amplitudes evenly spaced in the given range and with frequencies distributed in the appropriate ranges according to a subrandom algorithm (see SEED). The signals will be added to the data set and printed in the peak list file.
Specify an individual peak with a given amplitude and frequencies. The frequencies can be given in Hz or ppm (see HZ and PPM). The linewidths must already have been set (see LWn). The peak will be added to the data set (and printed in the peak list file) immediately.
Exit the program.
The final result is the FT of the simulated FID with the sampled points replaced by their measured value; this is equal to the sum of the simulated and the residual spectra. The program computes a MDL (Minimum Description Length) statistic for each iteration, and it will automatically stop if the MDL value decreases by less than 18 four times with no intervening decreases more than 40. When this happens, the final result is the last iteration in which the decrease was more than 40, since the later components presumably just fit the noise.
In Debug 3 mode, the program only processes the first row, and it pauses after each iteration to allow the user to examine the current state of the reconstruction. The simulated FID is stored in row 2, the residual FID in row 3, the simulated spectrum in row 4, the FT of the residual in row 5, the simulated spectrum plus the residual in row 6, and the magnitude spectrum of the residual in row 7.
The output file is written in MacBinary format; it can be transmitted to a Macintosh computer, where its name will be taken from the mac-filename parameter, and where it will be suitable for importing by a word-processor or graphics-design program. The screen view of the imported file will be derived only from the low-resolution monochrome preview image, but when it is sent to a printer the full high-resolution PostScript version will appear.