The identification of small molecules from mass spectrometry (MS) data remains a major
challenge in the interpretation of MS data. This review covers the computational aspects of …

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Motivation: The recent advances in metabolomics have created the potential to measure the
levels of hundreds of metabolites which are the end products of cellular regulatory …

Abstract The Money Changing Problem (MCP) can be stated as follows: Given k positive
integers a_1<⋯<a_k and a query integer M, is there a linear combination \sum_ic_ia_i=M …

Background Identifying the molecular formula and fragmentation reactions of an unknown
compound from its mass spectrum is crucial in areas such as natural product chemistry and …

The determination of the molecular formula is one of the earliest and most important steps
when investigating the chemical nature of an unknown compound. Common approaches …

We present a method for determining the sum formula of metabolites solely from their mass
and isotope pattern. Metabolites, such as sugars or lipids, participate in almost all cellular …

Abstract The Money Changing Problem (also known as Equality Constrained Integer
Knapsack Problem) is as follows: Let a 1< a 2<...< ak be fixed positive integers with …

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 …

Mass spectrometry enables the study of increasingly larger biomolecules with increasingly
higher resolution, which is able to distinguish between fine isotopic variants having the …