spectacle

Usage:

spectacle [options] <annotated spec>

Description:

Create an image file of an annotated spectrum.

Input:

A file containing one or more spectra in the following format:
   > <identifier> <m/z> [<comment>]
   <m/z> <intensity> [<label>] [<color>]
   <m/z> <intensity> [<label>] [<color>]
   <m/z> <intensity> [<label>] [<color>]
   ...

The first line for each spectrum begins with a ">" followed by a unique identifier (e.g., scan number), pre-cursor m/z, and an optional, unstructured comment. A four-column list of peaks follows. The first column is m/z, the second intensity, and the third and fourth optional columns contain the text annotation to appear beside the peak and the color of the peak. Here is an example annotation file.

Output:

One or more image files of the specified spectra are printed to files named <identifier>.<ext> where <identifier> is taken from the annotation file and <ext> is png, eps, or fig, depending on the file format. The default is eps. Options exist for controlling output file names and formats.

Options:

Requirements:

This program assumes that gnuplot is installed.

Crux home