Analysis

Analysis

adump dim;l filename;l row1;i [row2;i ...]

adump dim;l filename;l row1;i comp1;l [row2;i comp2;l ...]

Performs an ASCII dump of the specified rows along the specified dimension. The component indicators must be R or I if one of the dimensions is complex, or RR, RI, IR, or II if both are complex.

inject [peaklist-file;l]

Adds synthetic decaying sinusoids to the data set. All the dimensions must be in the time domain. If a peaklist file is specified, the program will record the peaks added to the data; each line of the file will contain the peak number, amplitude, and frequency in each dimension. If no peaklist file is specified, the peak list is just written to the screen.

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).

xpeakfit dim;l {IN or ANTI} row1;i row2;i [nignore;i] noise;f lphase;f freq;f linewidth;f coupling;f

Performs a nonlinear least-squares fit to J-modulated doublet (in- phase or anti-phase) in the time domain. Row1 is the row number to use for the fit. Row2 is a row to be co-added (subtracted for anti-phase), or 0 for none. nignore is the number of points at the start of the FID to leave out of the fit (default is 0). Noise is the RMS (real) noise level, used for tests of significance. Lphase is the linear phase correction needed. Freq is the cross peak central frequency in ppm. Linewidth is the initial estimated linewidth in Hz (0. will probably work okay). Coupling is the initial estimated coupling constant in Hz.

HZ

Specify that all frequencies will be given in Hz.

PPM

Specify that frequencies will be given in ppm (except for linewidths, which are always in Hz).

AMP amp-low;f [amp-high;f]

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.

LWn linewidth;f

Set the synthetic peaks' linewidth in a dimension. The linewidth is given in Hz.

Fn freq-low;f [freq-high;f]

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).

PHASEn {cphase;f [lphase;f] or cphase;i [lphase;i]}

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.

SEED seed-1;i ... seed-n;i

Specify a set of seeds (one in each dimension) for the subrandom number generator, used to produce the peaks' frequencies.

NPEAKS num;i

Specify the number of peaks to generate. The maximum is 100. The amplitude range, linewidths, frequency ranges must have been set previously (see 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.

PEAK [ppm] amp;f freq-1;f ... freq-n;f

Specify an individual peak with a given amplitude and frequencies. The frequencies can be given in Hz or ppm (see the HZ and PPM commands) 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.

SCHED samplefile;l adim;l [bdim;l ...]

Specify the name of a sampling schedule file and the dimension(s) to which the schedule applies. The dimensions must be contiguous in memory; all of them should have length 1 except one, which has length equal to the number of entries in the sampling schedule.

The sampling schedule file contains a list of lines, each referring to one data point. The format of the lines is:

index-a;i index-b;i ... [nacq;i]

where index-a, index-b, and so on give the time index for the data point in the a-, b-, etc. dimensions. Nacq is the number of "acquisition units" for the point; it is used to describe data in which different points are recorded using different numbers of acquisitions (phase cycles or transients). The default value for nacq is 1.

EXIT

Exit inject.