Description:
Formula Calculator:
- A chemical formula calculator determines possible chemical formula for the mass of a parent ion, fragment ion or difference ion.
- Up to six elements at a time (from a list of 12) are used in a chemical formula determination.
- The user enters upper limits for each element.
- For example, for the default settings (20 carbon, 40 hydrogen, and no nitrogen, oxygen, bromine or chlorine) a parent mass of 154 results in two possible chemical formulae: C11H22 and C12H10.
- Changing the limit on oxygen to three adds: C8H10O3, C9H14O2, C10H18O, C10H2O2, and C11H6O.
- It is left to the student to determine which chemical formula make more chemical sense.
- Entering a fragment ion mass of 126 results in the following: C6H6O3, C7H10O2, C8H14O, C9H18, C9H2O, and C10H6.
- Tapping on the ‘Calc’ button under the Difference Ion label calculates the difference ion mass, 28, and the possible chemical formulae: CO and C2H4.
Isotope Calculator:
- Using the menu to select the ‘Isotope Calculator’ brings up a display with six chemical elements listed at bottom of the form.
- Enter the chemical formula of the ion, press the ‘Calc’ button and the isotope pattern will be displayed.
- Normally, the isotopes for hydrogen, nitrogen and oxygen are not included as their contributions are generally small and including them adds to the calculation time.
- However, if your are interested in the result, they may be included by checking the box for "Include H, N, & O" in the ‘Select Elements’ form.
- Be aware, that the more isotopes that an element has the more it will influence the calculation time.
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