Isotope Distribution Calculator

This program has been developed by Scientific Instrument Services as part of the Mass Spec Tools Collection. For a complete description of this program visit the Description of this Program Page. This program is still under development. If you have any comments or suggestions we would like to hear from you.

This progrm has been produced by Scientific Instrument Services for use by the scientific community. Copyright 1996 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:

• C6H6
• C6H5Cl
• CHCl3
• (CH3)2CH2CH2(CH3)2
• CH3C6H12CH3
• COOHCHCH3NH2

The user can input the following information into the program screen:

• Molecular formula of the compound of interest according to the above parameters
• The title and subtitle that will appear on the graphical output
• The mass scale desired in the graphic output. Both low and high mass ranges can be selected. default is 0 and 600.
• The user also has the option of analyzing the data in low (unit mass resolution) or high mass resolution.
  • Low mass resolution outputs results in unit mass resolution
  • High resolution reports data in x.xxxx digit resolution, which prints out M+1 isotopes separately

The program calculates the exact molecular formula and molecular weights and the isotopic distributions of the molecules. It displays the data in tabular format. It then produces a screen with the numeric data and a graphical presentation of the calculated masses and their relative occurances. The program is based on the binomial theorem for the calculation of the isotopicdistributions of the mass distributions. 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.

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