Computer Science approaches (software, database, management systems) are powerful tools to boost research. Here they are applied to metabolic modelling in infections as well as health care management. Starting from a comparative analysis this research shows own steps and examples towards improvement in metabolic flux analysis (MFA) software and health care data management (HCDM). This research presents newly proposed, designed, developed and validated software solutions i.e. LS-MIDA and Isotopo, towards mass isotopomer distribution analysis (MIDA) with user friendly graphical interface, efficient data classification module, statistical abundance predictions and spectrum visualizations. This book is printed from doctoral research on the topic. However, it serves also as a helpful primer for anybody interested in doing metabolic research including fundamentals, examples and a computer science perspective regarding further applications.