Patent Document ID: 20060085141
Application ID: 11188594
Patent Flag: 0

Claim One:
1. A method of obtaining analytical mass spectrum data that is free from computational errors for a chemical compound comprising: (a) selecting an isotope abundance value for each elemental isotope of a molecular formula representing the chemical compound; wherein the molecular formula comprises one or more elemental atoms and each elemental atom having at least one elemental isotope forming an elemental isotope combination; (b) calculating a relative occurrence probability for each elemental isotope combination of the molecular formula, wherein the relative occurrence probability comprises formula (I): p = ∏ i n ⁢ ⁢ ( ai ! ) ∏ i n ⁢ ⁢ ∏ j n Ai ⁢ ⁢ ( aij ! ) ⁢ ∏ i n ⁢ ⁢ ∏ j n Ai ⁢ ⁢ ( p Aij 100 ) aij ( I ) wherein p represents the relative occurrence probability; ai represents a number of elemental atoms in the molecular formula and ai=n Ai ; aij represents a number of elemental isotopes in the molecular formula; and p Aij represents the isotope abundance value expressed as a percentage for the elemental isotope; (c) determining a relative molecular mass for the elemental isotope combination; wherein the relative molecular mass comprises the arithmetic sum of atomic masses for each elemental isotope present in the elemental isotope combination; and (d) recording onto a retrievable media source: (i) the relative occurrence probability for each elemental isotope combination; and (ii) the relative molecular mass corresponding to each elemental isotope combination, wherein the relative occurrence probability and the relative molecular mass together comprises the analytical mass spectrum data that is free from computational errors for the chemical compound.