Identifying and Implementing the Underlying Operators for Nuclear Magnetic Resonance based Metabolomics Data Analysis

The science of metabolomics is a relatively young field that requires intensive signal processing and multivariate data analysis for interpretation of experimental results. The lack of integration and standardization for metabolomics compounded by the complexity of the experimental data has lead to a fragmented research community. While efforts have been undertaken to approach these problems, the efforts to develop a set of standards for reporting processing and analysis procedures has stalled.In this paper, we propose a set of fundamental operators for nuclear magnetic resonance(NMR) based metabolomics. These operators are implementation independent, and can be used to easily and precisely describe the processing and analysis steps that led to research conclusions. This formalization can facilitate inter-lab communication, and due to its simplicity, it is easily adapted by the metabolomics community. A Domain Specific Language (DSL) is also included to demonstrate an implementation of these operators. The DSL is simple, convenient for a domain scientist, and can be easily transformed into multiple target platforms.