Decomp - From interpreting mass spectrometry peaks to solving the money changing problem

Abstract

We introduce Decomp, a tool that computes the sum formula of all molecules whose mass equals the input mass. This problem arises frequently in biochemistry and mass spectrometry (MS), when we know the molecular mass of a protein, DNA or metabolite fragment but have no other information. A closely related problem is known as the Money Changing Problem (MCP), where all masses are positive integers. Recently, efficient algorithms have been developed for the MCP, in which Decomp applies to real-valued MS data. The excellent performance of this method on proteomic and metabolomic MS data has recently been demonstrated. Decomp has an easy-to-use graphical interface, which caters for both types of users: those interested in solving MCP instances and those submitting MS data. © The Author 2008. Published by Oxford University Press. All rights reserved.