Patent ID: 7653494

Claim:
A machine for identifying an unknown compound from experimental mass spectrum data, the machine comprising: (a) a memory populated with a series of simulated mass spectrum data for a series of chemical compounds that is free from computational errors at a first memory address, wherein the simulated mass spectrum data comprises at least a relative molecular mass value and a relative occurrence probability of elemental isotope combinations of the chemical compounds; (b) a mass spectrum data input means that enables a series of experimental mass spectrum data for the unknown compound to be stored at a second memory address, wherein the experimental mass spectrum data comprises at least a mass/charge ratio and a relative abundance value; (c) a data calculation means that enables a mathematical comparison of the series of simulated mass spectrum data stored in the first memory address to the series of experimental mass spectrum data stored in the second memory address, wherein a result from the mathematical comparison is stored at a third memory address; (d) a display that is operatively connected to said memory for displaying any information stored in any addresses of the memory; and (e) a data input means that an operator can use to manipulate any series of data stored in any addresses of the memory, wherein the memory, the mass spectrum data input means, the data calculation means, the display and the data input means are collectively part of a computer, the computer having a microprocessor unit, a storage device, a keyboard, a monitor, a set of instructions for configuring the computer, a software program which is able to perform relative occurrence probability calculations, and parallel, USB or serial ports for input/output functions, and wherein the software program will provide one or more possible identities for the unknown compound based on the mathematical comparison of the series of simulated mass spectrum data stored in the first memory address to the series of experimental mass spectrum data stored in the second memory address.