Program qmass calculates accurate masses, intensities and isotopic
compositions of isotopic peaks according to the algorithm published in:

Rockwood, A.L.; Van Orman, J.R.; Dearden, D.V. 
Isotopic Composition and Exact Masses of Single Isotopic 
Peaks. J. Am. Soc. Mass Spectrom. 2003, 15, 12-21


Build instructions:
-------------------

In Linux/Unix systems with gcc and gnu make, type "make".
In Microsoft Windows systems with Visual Studio 7.0 or greater, open
the project file emass.vcproj from Visual Studio and select build
solution from build -menu.


Using:
------

Program qmass reads the isotope distributions of elements from a file
called "ISOTOPE.DAT", which must reside in the directory where the
program is started.

The program takes the molecular formula and optionally the charge of
the molecule from standard input. The charge must be separated from 
the formula by a comma. The program prints the masses and intensities 
of the isotopic peaks to the standard output. The molecular formula 
may contain parentheses and spaces. 

Examples of valid inputs:

H2O
CH3 (CH2)5 COO, -1
HOCH2 HCNH3, 1

To quit the program when using it interactively, press ctrl-d (in
Linux systems) or ctrl-z (in ms Windows systems).


Command line options:
---------------------
-l         The pruning limit, default 0
-d         Number of significant digits in the output, default 6
