Abstract: A process for the automated classification and analysis of raw data includes the selection and use of a method suitable for analyzing the physical and chemical properties of materials such as chemical compounds. The results can then be used to optimize a process of interest, such as a chemical process. The chemical process may include a chemical reaction or a purification process including chemical and physical steps.

Abstract: The present invention relates to a process for the automated classification and analysis of data, said process comprising the steps of i) selecting an analytical method for use in an analytical experiment; ii) determining working parameters and conditions for the selected method, which parameters and conditions have an effect on the results obtained by using the selected method; iii) assigning to a set of data, said set of data including a) the type of the selected method and b) a specific combination of working parameters and conditions used in the analytical experiment a unique analytical method code (Hash value); iv) applying the method characterized by said Hash value to at least one reference sample and at least one or more further samples obtained from a process for preparing said sample, in which process at least one parameter such as temperature, solvent, or ratio of reactants etc.