This program was developed in conjunction with another graduate
student, Diana Samaroo, doing research porphyrin synthesis. After
synthesizing the porphyrins, a mass spec was done to assess the purity
of the products. The problem was that the mass spec procedure
would break apart the products and lead to may additional peaks in the
spectrum. This program simple calculates all the possible
products that could be obtained so that the unknown peaks can be
identified. It was later extended to also generate porphyrin
libraries as well.
You can run it as an applet as well as an application. Both of
them can be found here.
To run as an application, simple click on "Download" and save the
jmspec.jar file to the desktop. Double clicking on this file
should bring up the program window.
Permission to use, copy and modify this software and its documentation
purposes is granted, without fee, provided that an acknowledgment to
the author, Nathan Stevens at casilab10.sci.ccny.cuny.edu/~nathan,
appears in all copies. Nathan Stevens makes no
representations about the suitability or fitness of the software for
any or for a particular purpose. Nathan Stevens shall not
be liable for any damages suffered as a result of using, modifying or
distributing this software or its derivatives.
Here is a screen short of the program in action.