Patent ID: 9710614
Date: 2017-07-18
CPC Classifications: G01N,G16C

Claim:
1. A process for optimizing one or more parameters of a process for synthesizing or purifying a chemical compound comprising the automated classification and analysis of data, in which process at least one synthesis or purification process parameter is to be optimized, said process comprising the following steps: i) selecting an analytical method selected from the group consisting of chromatography, high pressure liquid chromatography (HPLC), gas chromatography (GC), super-critical fluid chromatography (SFC), and thin layer chromatography (TLC) for use in an analytical experiment; ii) determining working parameters and conditions for the selected method, which parameters and conditions have an effect on results obtained by using the selected method; iii) assigning to a set of data a unique analytical method code (Hash value), iv) conducting the process for synthesizing or purifying said chemical compound to obtain at least one reference sample and at least one or more further samples, in which process the one or more parameters are to be optimized, and conducting the analytical method characterized by said Hash value for the at least one reference sample and the at least one or more further samples; v) storing the Hash value and the name of the sample as metadata together with the analytical results obtained in step (iv) as an analytical report; vi) automatically extracting by using an extraction template or another extraction process the metadata and further data from the analytical reports and transferring them to an enterprise content management system (ECMS) or other database systems; vii) automatically organizing by means of a computer-assisted procedure the results according to the Hash value in the ECMS or any other suitable database system, viii) correlating the sets of data characterized by different Hash values on the basis of the reference sample measured for each Hash value, thereby creating a correlation matrix/table; ix) using the correlation matrix/table for multivariate analysis of the one or more of the synthesis or purification process parameters resulting in the samples recited in step (iv), x) wherein said one or more synthesis or purification process parameters as defined in step (iv) are optimized by using the results of step (ix); and xi) synthesizing or purifying the chemical compound using the process and the one or more parameters which have been optimized.