Formal UML Modelling of Isotopo, Bioinformatical Software for Mass Isotopomers Distribution Analysis

Mass isotopomer distribution analysis (MIDA) is a technique towards the measurement of amalgamation of polymers by involving the process of quantification of relative abundances of molecular species with mass spectrometry. The objective of this research is to study metabolic isotopes to quantify the fraction of metabolites of interest in the mixture typically by tracing isotopes. Estimating mass isotopomers distribution from spectral data is an extension of the quantitative mass spectrometric method to a multi component mixture analysis. Focusing on identifying the quantity of population of labelled isotopomers for resolving the exact rate of synthesized fractions present in the mixture and metabolic experimental data management, a new software application named “Isotopo” is proposed and designed. Isotopo is an application with proposed abilities of performing quantitative mass spectrometry to readily mixtures of materials labelled with stable isotopes. This can be very important for both biomedicine and biochemistry. Most recent version of Isotopo will have the ability of processing experimental isotopomers data and estimating mass values and relative intensities. Using formal mathematical algorithms which generate an appropriate set of linear simultaneous equations, it will predict natural abundance values, relative isotopic abundance values and fractional molar abundance values for each fragment from labelled substance based experimental data elements. Using Isotopo it will also possible to process data sets with multiple data entries up to three actual intensity values against one mass to charge ratio values, estimate absolute enrichment, mean and standard deviation of both natural and relative isotopic abundances. Isotopo will also provide the standardization of experimental data with a file based record keeping system for experimental data manipulation and management. In this paper justifying the need of a new software application, we also present the followed V-Model, formal UML designs (including use case, data flow, flow chart, system sequence, component and class diagrams), and designed graphical user interface of Isotopo.