Method and system for selecting a best case set of factors for a chemical reaction

Abstract

A method selects a best case set of factors of a chemical reaction by defining a chemical experimental space by (i) identifying relationships between factors of a candidate chemical reaction space; and. (ii) detemininig a chemical experimental space comprising a table of test cases for each of the factors based oil the identified relationships between the factors with the identified relationships based oil researcher specified n-tuple combinations between identities of the relationships. A combinatorial high throughput screening (CHTS) method is effected on1 the chemical experimental space to select the best case set of factors. A system for selecting a best case set of factors of a chemical reaction, comprises a processor, reactor and an evaluator. The processor defines a chemical experimental space by (i) identifying relationships between factors of a candidate chemical reaction space; and (ii) determining the chemical experimental space comprising a table of test cases for each of the factors based o01 the identified relationships between the factors with the identified relationships based on researcher specified n-tuple combinations between identities of the relationships. The reactor and evaluator select a best case set of factors from the chemical experimental space by a combinatorial high throughput screening (CHTS) method to select a best case set of factors.

What is claimed is:  
     
         1 . A method for selecting a best case set of factors of a chemical reaction, comprising; 
 defining a chemical experimental space by (i) identifying relationships between factors of a candidate chemical reaction space; and (ii) determining said chemical experimental space comprising a table of test cases for each of said factors based on said identified relationships between said factors with said identified relationships based on researcher specified n-tuple combinations between identities of said relationships; and    effecting a combinatorial high throughput screening (CHTS) to select a best case set of factors from said chemical experimental space.    
     
     
         2 . The method of  claim 1 , wherein said (ii) determining said chemical experimental space, comprises generating said table by a deterministic procedure.  
     
     
         3 . The method of  claim 1 , wherein said (ii) determining said chemical experimental space, comprises generating said table by a random procedure.  
     
     
         4 . The method of  claim 3 , wherein said random procedure comprises steps of: 
 selecting at random a test case comprising a subset of cases with a number of data elements less than the total number of factors in a table and which meets a criteria of having a largest number of uncovered combinations;    selecting in a random order the remaining factors that are not included in the data elements that are used in said subset;    for each of said remaining factors selected, find factor identities that result in a high score when evaluated using an evaluation function that counts uncovered combinations;    selecting as a generated test case to be included in said table of generated test cases said generated test case with data element identities having a high score; and    checking that said generated test case meets all researcher defined constraints.    
     
     
         5 . The method of  claim 4 , wherein said evaluation function determines a value based on a steepest descent of a potential function of a space of graphs.  
     
     
         6 . The method of  claim 1 , wherein said (ii) determining said chemical experimental space, comprises generating a plurality of tables of test cases for said factors and merging said tables into a single table.  
     
     
         7 . The method of  claim 1 , wherein said (ii) determining said chemical experimental space, comprises generating a plurality of tables of test cases for said factors and merging said tables into a single table by creating a union of tables whenever said tables have factors in common.  
     
     
         8 . The method of  claim 1 , wherein said (ii) determining said chemical experimental space, comprises generating a plurality of tables of test cases for said factors and merging said tables into a single table by creating a union of tables whenever said tables have factors in common and folding a smaller table into a larger table of said tables whenever said tables have no factor in common.  
     
     
         9 . The method of  claim 1 , wherein said experimental space is defined by two or more factors, each having a plurality of possible identities.  
     
     
         10 . The method of  claim 1 , wherein said CHTS comprises effecting parallel chemical reactions of an array of reactants defined as said experimental space.  
     
     
         11 . The method of  claim 1 , wherein said CHTS comprises effecting parallel chemical reactions on a micro scale on reactants defined as said experimental space.  
     
     
         12 . The method of  claim 1 , wherein said CHTS comprises an iteration of steps of simultaneously reacting a multiplicity of tagged reactants and identifying a multiplicity of tagged products of the reaction and evaluating said identified products after completion of a single or repeated iteration.  
     
     
         13 . The method of  claim 1 , wherein said experimental space factors comprise reactants, catalysts and conditions and said CHTS comprises 
 (A) (a) reacting a reactant selected from said experimental space under a selected set of catalysts or reaction conditions; and (b) evaluating a set of products of said reacting step; and    (B) reiterating step (A) wherein a selected experimental space selected for a step (a) is chosen as a result of an evaluating step (b) of a preceding iteration of step (A).    
     
     
         14 . The method of  claim 13 , wherein said evaluating step defining a candidate chemical space for a next iteration, comprises identifying relationships between factors of said candidate chemical reaction space; and (ii) determining said chemical experimental space comprising a table of test cases for each of said factors based on said identified relationships between said factors with said identified relationships based on researcher specified n-tuple combinations between identities of said relationships  
     
     
         15 . The method of  claim 13 , comprising reiterating (A) until a best set of factors of said chemical experimental space is selected.  
     
     
         16 . The method of  claim 1 , wherein said chemical space includes a catalyst system comprising a Group VIII B metal.  
     
     
         17 . The method of  claim 1 , wherein said chemical space includes a catalyst system comprising palladium.  
     
     
         18 . The method of  claim 1 , wherein said chemical space includes a catalyst system comprising a halide composition.  
     
     
         19 . The method of  claim 1 , wherein said chemical space includes an inorganic co-catalyst.  
     
     
         20  The method of  claim 1 , wherein said chemical space includes a catalyst system includes a combination of inorganic co-catalysts.  
     
     
         21 . A system for selecting a best case set of factors of a chemical reaction, comprising; 
 a processor that defines a chemical experimental space by (i) identifying relationships between factors of a candidate chemical reaction space; and (ii) determining said chemical experimental space comprising a table of test cases for each of said factors based on said identified relationships between said factors with said identified relationships based on researcher specified n-tuple combinations between identities of said relationships; and    a reactor and evaluator to select a best case set of factors from said chemical experimental space by a combinatorial high throughput screening (CHTS) method to select a best case set of factors from said chemical experimental space.    
     
     
         22 . The system of  claim 21 , wherein said processor comprises 
 a display terminal having screen displays whereby a researcher can input identities for factors on said screen;    a database for storing said factors;    a computer for generating a set of test cases for a set of said factors based on a researcher specified value for identifying a number of interacting relationships within said factors;    a computer combining said test cases for set of factors with said relationships and providing a merged table of test cases; and    an output for writing to a database said merged table of test cases.    
     
     
         23 . The system of  claim 22 , wherein said processor further comprises a test script generator, which accepts said merged table of test cases from said output to generate a candidate chemical experimental space to charge to said reactor and evaluator.  
     
     
         24  The system of  claim 22 , wherein said processor further comprises a capture means to capture researcher activities on a screen and create a database of factors.  
     
     
         25 . The system of  claim 22 , wherein said processor further comprises a computer for generating a set of test cases is comprised of: 
 a deterministic generator for generating tables of test cases from factors; and    a random generator for generating tables of test cases from factors when said deterministic generator is inapplicable.