Description of Exact Mass Calculator Program
This progrm has been produced by Scientific Instrument Services for use by the scientific community. Copyright 1996-2002 by Scientific Instrument Services. All rights reserved. This program or any of its parts may not be reproduced on another site without the concent of Scientific Instrument Services.
The Formula can input using the standard one or two letter chemical symbols, number of atoms and parenthesizes where applicable. The same atom can be listed more than once and where no quantity is listed it is assumed to be 1. The following examples are all valid:
The user has the following options to enter into the program screen:
The program calculates the exact molecular weights and the isotopic distributions of the molecules. It displays the data in tabular format. The calculation of the data is based on the binomial theorem for the determination of the isotopicdistributions and relative intensities of the masses. The accuracy of the relative intensities is extimated to be within 1% of the actual value.
The calculations are performed on out Unix based server. This receives your data, performs the calculations and then returns the data back to your browser as described above. The time for the analysis and calculation of your formula is dependent on the size of your molecule and the number of atoms that are to be calculated. Since the binomial theorem is used the calculations can become quite long with large molecules. Time for analysis can very from 10 seconds to a minute or more for large molecules.
This program consists of 2separate programs which run together to calculate the molecular weights and isotopic distributions of the molecular formula input by the user.
mass10.pl - Main Control Program - by John J. Manura, Scientific Instrument Services
This program is written in Perl Scripts and provides the following functions:
IA.java - Isotopic Abundance Calculator Program - by David J. Manura
This is a Java application program to calculate the isotopic abundances of the molecule. It is based on the binomial theorem by for the calculation of the isotopicdistributions in the molecule submitted.
This program provides the following functions:
This program is still under development. It will be constantly improved over the next few weeks to add more features and versatility. If you have any suggestions, we would like to hear from you. Plans are to develop this program further to perform molecular weight calculations of proteins in which you can key in the three letter codes for the amino acids to calculate the molecular weights and isotopes of the proteins. We are open to other suggestions.Send comments on this page
Yttria coated filament at start
Yttria coated filament after 16,000 cycles