Procedures <Prev Next>

Getting Started

Note on linked files: Many of the linked sections below contain links to sample data files; clicking on these links may (depending on the browser) show you the file contents as xml; to download the files right click on the link and select "Save As...". Alternatively an zip file with all the samples is available from the download section.

See Walkthrough of Simulating and Fitting a Simple Spectrum for a detailed introduction with a provided spectrum.

A basic .pgo file for each of the four molecule types implemented in PGOPHER can be created from the File menu. For a walk through of the basics of setting up a simulation for each molecule type see:
It is also possible to work from a completely empty file, or modify an existing .pgo file. For more details, and sample files see under the molecular type:

PGOPHER data files (.pgo files) contain all the rotational constants and other settings required to perform a simulation. (Note that overlaid experimental spectra are held in separate files.) Modifications to the file (either modifications to individual settings and parameters, or more major changes such as addition or deletion of species, molecules, manifolds, states, perturbations or transition moments) can then be effected in the constants tree view. The data file contains a hierarchy of objects, to represent the molecules and states involved in the transition; this works rather like a nested directory structure containing files except that each level can only contain certain types of object. (The top level objects must be Species or Simulation objects for example.) Data files can also be merged to combine spectra using copy and paste operations from the constants view between two running copies of PGOPHER.

The .pgo files are in XML format, and can be edited with an ordinary text editor if required. (If you load a .pgo file into a web browser it will normally show the XML nicely laid out and colour coded.)

To simulate a spectrum click on the simulate Simulate button in the main window.