Laboratory database system and method for combinatorial materials research

• US 20060277201A1
• Filed: 07/31/2006
• Published: 12/07/2006
• Est. Priority Date: 01/05/2001
• Status: Active Grant

• Current Assignee: Dassault Systemes Americas Corp. (Dassault Systemes SA)
• Original Assignee: Symyx Technologies Incorporated (Dassault Systemes SA)
• Inventors: Dorsett, David R. Jr.
• Granted Patent: US 7,676,499 B2
• Time in Patent Office: Days
• US Class Current: 1/1
• CPC Class Codes: B01J 2219/007 Simulation or vitual synthesis
• CPC Class Codes: G16C 20/10 Analysis or design of chemical reactions, syntheses or processes
• CPC Class Codes: Y10S 707/954 Relational
• CPC Class Codes: Y10S 707/99931 Database or file accessing
• CPC Class Codes: Y10S 707/99945 Object-oriented database structure processing
• CPC Class Codes: Y10S 707/99948 Application of database or data structure, e.g. distributed, multimedia, or image

Abstract

Systems, methods, and apparatus, including computer program apparatus, are described for implementing techniques for processing data from a combinatorial experiment. The techniques include receiving data from a chemical experiment on a library of materials having a plurality of members and generating a representation of the chemical experiment. The representation includes data defining an experiment object having a plurality of properties derived from the chemical experiment. The experiment object is associated with the library of materials. The representation also includes data defining one or more element objects. Each element object is associated with one or more members of the library of materials. A data model and corresponding data structures for describing such experiments are also disclosed.

Claims

1. A computer-implemented method for processing data from an experiment on a collection of materials, the method comprising:

receiving data from an experiment on a collection of materials having a plurality of members, the data including one or more values for each of a plurality of the members;

associating the received data with a representation of the experiment, the representation including data defining an experiment object having a plurality of properties derived from the experiment, the experiment object being associated with the collection of materials, the representation also including data defining one or more element objects, each element object being associated with one or more members of the collection of materials, the associating including associating the data values with the element objects associated with the corresponding members;

parsing the representation to map data from the representation to one or more tables in a relational database; and

storing the data from the representation in the relational database according to the mapping.

2. The method of claim 1, further comprising:

receiving a query specifying search terms for one or more searchable data fields in the relational database;

searching the relational database according to the query; and

returning a search result including data identifying a set of one or more element objects satisfying the search terms of the query.

3. The method of claim 2, further comprising:

receiving an input specifying one or more displayable fields for display; and

displaying one or more values associated with the specified displayable fields for each of the set of element objects satisfying the search terms of the query.

4. The method of claim 2, further comprising:

storing the search result as a list of element objects satisfying the search terms of the query.

12. The method of claim 1, wherein:

parsing the representation includes parsing the representation to map a subset of the data from the representation to tables in a relational database based on the properties of the experiment object.

13. The method of claim 12, wherein:

parsing the representation includes mapping a first subset of the data from the representation to a first set of database tables based on a first mapping schema and a second subset of the data from the chemical experiment to a second set of database tables based on a second mapping schema, the first mapping schema being different from the second mapping schema.

14. The method of claim 13, wherein:

the first subset of the data is different from the second subset of the data.

15. The method of claim 1, wherein:

parsing the representation includes parsing the representation to map the data from the representation to a first set of database tables based on a first mapping schema and a second set of database tables based on a second mapping schema, the first set of database tables being different from the second set of database tables.

24. The method of claim 1, wherein:

the data from the experiment on the collection of materials also includes data defining a procedure used in the experiment; and

parsing the representation includes parsing the representation to map at least a portion of the data defining the procedure to the one or more tables in the relational database.

25. The method of claim 24, wherein:

the data defining a procedure includes data defining instrumentation resources, working substrates, and experimental procedures used in the experiment.

26. The method of claim 1, wherein:

the experiment has an experiment type corresponding to one of a set of one or more pre-defined experiment types; and

the representation includes data defining a generic experiment object and a derived experiment object, the generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, the generic experiment object properties including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the derived experiment object having a set of specific properties representing specific attributes for experiments of the experiment type.

27. The method of claim 26, wherein:

parsing the representation includes mapping data for the generic properties to one or more database tables that include data for experiments having a plurality of different experiment types, and mapping data for the specific properties to one or more database tables that include only data for experiments of the same experiment type as the experiment.

28. The method of claim 27, further comprising:

receiving data from a second experiment on the collection of materials, the second experiment having a second experiment type corresponding to one of the set of one or more pre-defined experiment types, the data from the second experiment including one or more values for each of a plurality of the members;

associating the received data from the second experiment with a representation of the second experiment, the representation of the second experiment including data defining a second generic experiment object and a second derived experiment object, the second generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the second derived experiment object having a set of specific properties representing specific attributes for experiments of the second experiment type;

parsing the representation of the second experiment to map data for the generic properties of the second generic experiment object to the one or more database tables that include data for experiments having a plurality of different experiment types, and to map data for the specific properties of the second derived experiment object to one or more database tables that include only data for experiments of the second same experiment type; and

storing the data from the representation of the second experiment in the relational database according to the mapping.

5. A computer program product on a computer-readable medium for processing data from an experiment on a collection of materials, the computer program product comprising instructions operable to cause a programmable processor to:

receive data from an experiment on a collection of materials having a plurality of members, the data including one or more values for each of a plurality of the members;

associate the received data with a representation of the experiment, the representation including data defining an experiment object having a plurality of properties derived from the experiment, the experiment object being associated with the collection of materials, the representation also including data defining one or more element objects, each element object being associated with one or more members of the collection of materials, the instructions operable to cause a programmable processor to associate including instructions operable to cause a programmable processor to associate the data values with the element objects associated with the corresponding members;

parse the representation to map data from the representation to one or more tables in a relational database; and

store the data from the representation in the relational database according to the mapping.

6. The computer program product of claim 5, further comprising instructions operable to cause a programmable processor to:

receive a query specifying search terms for one or more searchable data fields in the relational database;

search the relational database according to the query; and

return a search result including data identifying a set of one or more element objects satisfying the search terms of the query.

7. The computer program product of claim 6, further comprising instructions operable to cause a programmable processor to:

receive an input specifying one or more displayable fields for display; and

display one or more values associated with the specified displayable fields for each of the set of element objects satisfying the search terms of the query.

8. The computer program product of claim 6, further comprising instructions operable to cause a programmable processor to:

store the search result as a list of element objects satisfying the search terms of the query.

16. The computer program product of claim 5, wherein the instructions operable to cause a programmable processor to parse the representation include instructions operable to cause the programmable processor to:

parse the representation to map a subset of the data from the representation to tables in a relational database based on the properties of the experiment object.

17. The computer program product of claim 16, wherein:

the instructions operable to cause a programmable processor to parse the representation include instructions operable to cause a programmable processor to map a first subset of the data from the representation to a first set of database tables based on a first mapping schema and a second subset of the data from the chemical experiment to a second set of database tables based on a second mapping schema, the first mapping schema being different from the second mapping schema.

18. The computer program product of claim 17, wherein:

the first subset of the data is different from the second subset of the data.

19. The computer program product of claim 5, wherein the instructions operable to cause a programmable processor to parse the representation include instructions operable to cause the programmable processor to:

parse the representation to map the data from the representation to a first set of database tables based on a first mapping schema and a second set of database tables based on a second mapping schema, the first set of database tables being different from the second set of database tables.

29. The computer program product of claim 5, wherein:

the data from the experiment on the collection of materials also includes data defining a procedure used in the experiment; and

the instructions operable to cause a programmable processor to parse the representation include instructions operable to cause a programmable processor to parse the representation to map at least a portion of the data defining the procedure to the one or more tables in the relational database.

30. The computer program product of claim 29, wherein:

the data defining a procedure includes data defining instrumentation resources, working substrates, and experimental procedures used in the experiment.

31. The computer program product of claim 5, wherein:

the experiment has an experiment type corresponding to one of a set of one or more pre-defined experiment types; and

the representation includes data defining a generic experiment object and a derived experiment object, the generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, the generic experiment object properties including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the derived experiment object having a set of specific properties representing specific attributes for experiments of the experiment type.

32. The computer program product of claim 31, wherein:

the instructions operable to cause a programmable processor to parse the representation include instructions operable to cause the programmable processor to map data for the generic properties to one or more database tables that include data for experiments having a plurality of different experiment types, and to map data for the specific properties to one or more database tables that include only data for experiments of the same experiment type as the experiment.

33. The computer program product of claim 32, further comprising instructions operable to cause a programmable processor to:

receive data from a second experiment on the collection of materials, the second experiment having a second experiment type corresponding to one of the set of one or more pre-defined experiment types, the data from the second experiment including one or more values for each of a plurality of the members;

associate the received data from the second experiment with a representation of the second experiment, the representation of the second experiment including data defining a second generic experiment object and a second derived experiment object, the second generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the second derived experiment object having a set of specific properties representing specific attributes for experiments of the second experiment type;

parse the representation of the second experiment to map data for the generic properties of the second generic experiment object to the one or more database tables that include data for experiments having a plurality of different experiment types, and to map data for the specific properties of the second derived experiment object to one or more database tables that include only data for experiments of the second same experiment type; and

store the data from the representation of the second experiment in the relational database according to the mapping.

9. A computer-implemented laboratory data management system for processing data from an experiment involving a collection of materials, the system comprising:

one or more client processes running on one or more computers coupled to a network, at least one of the client processes being operable to receive data from an experiment on a collection of materials having a plurality of members, the data including one or more values for each of a plurality of the members and associate the received data with a representation of the experiment, the representation including data defining an experiment object having a plurality of properties derived from the experiment, the experiment object being associated with the collection of materials, the representation also including data defining one or more element objects, each element object being associated with one or more members of the collection of materials, the associating including associating the data values with the element objects associated with the corresponding members; and

a database server process running on a computer coupled to the network, the database server process being operable to receive the representation of the experiment to parse the representation to map the data from the experiment to tables in a relational database stored in a memory coupled to the network based on the experiment object properties, and to store the data from the representation in the relational database according to the mapping.

10. The laboratory data management system of claim 9, wherein:

the database server process is operable to receive a query specifying search terms for one or more searchable data fields in the relational database;

search the relational database according to the query; and

return a search result including data identifying a set of one or more element objects satisfying the search terms of the query.

11. The laboratory data management system of claim 10, wherein:

the database server process is operable to store the search result as a list of element objects satisfying the search terms of the query.

20. The laboratory data management system of claim 9, wherein:

the database server process is operable to map a subset of the data from the representation to tables in a relational database based on the experiment object properties.

21. The laboratory data management system of claim 20, wherein:

the database server process is operable to map a first subset of the data from the representation to a first set of database tables based on a first mapping schema and a second subset of the data from the chemical experiment to a second set of database tables based on a second mapping schema, the first mapping schema being different from the second mapping schema.

22. The laboratory data management system of claim 21, wherein:

the first subset of the data is different from the second subset of the data.

23. The laboratory data management system of claim 9, wherein:

the database server process is operable to map the data from the representation to a first set of database tables based on a first mapping schema and a second set of database tables based on a second mapping schema, the first set of database tables being different from the second set of database tables.

34. The system of claim 9, wherein:

the data from the experiment on the collection of materials also includes data defining a procedure used in the experiment; and

the database server process is operable to parse the representation to map at least a portion of the data defining the procedure to the one or more tables in the relational database.

35. The system of claim 34, wherein:

the data defining a procedure includes data defining instrumentation resources, working substrates, and experimental procedures used in the experiment.

36. The system of claim 9, wherein:

the experiment has an experiment type corresponding to one of a set of one or more pre-defined experiment types; and

the representation includes data defining a generic experiment object and a derived experiment object, the generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, the generic experiment object properties including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the derived experiment object having a set of specific properties representing specific attributes for experiments of the experiment type.

37. The system of claim 36, wherein:

the database server process is operable to map data for the generic properties to one or more database tables that include data for experiments having a plurality of different experiment types, and to map data for the specific properties to one or more database tables that include only data for experiments of the same experiment type as the experiment.

38. The system of claim 37, wherein:

the one or more client processes are operable to receive data from a second experiment on the collection of materials, the second experiment having a second experiment type corresponding to one of the set of one or more pre-defined experiment types, the data from the second experiment including one or more values for each of a plurality of the members, and to associate the received data from the second experiment with a representation of the second experiment, the representation of the second experiment including data defining a second generic experiment object and a second derived experiment object, the second generic experiment object having a set of generic properties representing common attributes for experiments belonging to all of the types in the set of pre-defined experiment types, including a property identifying the experiment type of the experiment and a property identifying the collection of materials, the second derived experiment object having a set of specific properties representing specific attributes for experiments of the second experiment type; and

the database server process is operable to parse the representation of the second experiment to map data for the generic properties of the second generic experiment object to the one or more database tables that include data for experiments having a plurality of different experiment types, and map data for the specific properties of the second derived experiment object to one or more database tables that include only data for experiments of the second same experiment type, and to store the data from the representation of the second experiment in the relational database according to the mapping.