Laboratory database system and methods for combinatorial materials research

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

• receive data from a chemical experiment on a library of materials having a plurality of members;
• generate a representation of the chemical experiment, the representation including data defining an experiment object having a plurality of properties derived from the chemical experiment, the experiment object being associated with the library 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 library of materials, wherein:
• the chemical experiment has a type that is one of a pre-defined set of one or more experiment types;
• the representation implements a data model describing the one or more experiment types, the data model including an experiment base class having a set of experiment base class properties including a classname property for identifying a derived experiment class and a library ID property for identifying a library of materials, the data model also including one or more derived experiment classes, each derived experiment class being associated with one of the experiment types and having a plurality of derived experiment class properties derived from the associated experiment type;
• and
• the chemical experiment is represented in the representation by a first experiment object instantiated from the derived experiment class associated with the type of the chemical experiment, and by a second experiment object instantiated from the experiment base class, the classname property of the second experiment object having a value identifying the derived experiment class associated with the experiment type of the chemical experiment, and the library ID property of the second experiment object having a value identifying the library of materials.

A computer-implemented laboratory data management system for processing data from a chemical experiment involving a library 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 a chemical experiment on a library of materials having a plurality of members and generate a representation of the chemical experiment, the representation including data defining an experiment object having a plurality of properties derived from the chemical experiment, the experiment object being associated with the library 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 library of materials;
• a database server process running on a computer coupled to the network, the database server process being operable to receive the representation of the chemical experiment and to parse the representation to map the data from the chemical experiment to tables in a relational database stored in a memory coupled to the network based on the experiment object properties, wherein:
• the chemical experiment has a type that is one of a pre-defined set of one or more experiment types;
• the database server process implements a data model describing the one or more experiment types, the data model including an experiment base class having a set of experiment base class properties including a classname property for identifying a derived experiment class and a library ID property for identifying a library of materials, the data model also including one or more derived experiment classes, each derived experiment class being associated with one of the experiment types and having a plurality of derived experiment class properties derived from the associated experiment type;
• and
• the representation includes a first experiment object instantiated from the derived experiment class associated with the type of the chemical experiment, and a second experiment object instantiated from the experiment base class, the classname property of the second experiment object having a value identifying the derived experiment class associated with the experiment type of the chemical experiment, and the library ID property of the second experiment object having a value identifying the library of materials.

A laboratory data management system for processing data from a chemical experiment involving a library of materials, the system comprising:

• means for receiving data from a chemical experiment on a library of materials having a plurality of members, the chemical experiment having a type that is one of a pre-defined set of one or more experiment types;
• means for generating a first representation of the chemical experiment, the first representation implementing a data model describing the one or more experiment types, the data model including an experiment base class having a set of experiment base class properties including a classname property for identifying a derived experiment class and a library ID property for identifying a library of materials, the data model also including one or more derived experiment classes, each derived experiment class being associated with one of the experiment types and having a plurality of derived experiment class properties derived from the associated experiment type, the first representation including data defining a first experiment object instantiated from the derived experiment class associated with the type of the chemical experiment, the first representation also including data defining a second experiment object instantiated from the experiment base class, the classname property of the second experiment object having a value identifying the derived experiment class associated with the experiment type of the chemical experiment, and the library ID property of the second experiment object having a value identifying the library of materials;
• means for parsing the first representation to map the data from the chemical experiment to tables in a relational database based on the properties of at least the first experiment object;
• and
• means for generating, in response to a database access request, a second representation of the chemical experiment from data stored in the relational database based solely on data stored in the relational database.

A laboratory data management system for processing data from a chemical experiment involving a library of materials, the system comprising:

• one or more client processes running on one or more computers coupled to a network, each client process being operable to generate a data set including a value for each of a plurality of members of a library of materials and to generate an intermediate representation of the data set, the intermediate representation including data defining an experiment object having a plurality of properties derived from the chemical experiment, the plurality of properties including a data set object assigning each first data set value to one of a set of elements corresponding to a plurality of members of the library of materials;
• a middle-tier server process running on a computer coupled to the network, the middle-tier server process being operable to receive the intermediate representation and to parse the intermediate representation to map the element values to database tables according to a predetermined database schema;
• and
• a database process running on a computer coupled to the network, the database process being operable to store the element values in a memory coupled to the network.

A computer-implemented data model for describing data from a set of pre-defined types of chemical experiments capable of being performed on a library of materials, the data model comprising:

• an experiment base class having a plurality of experiment base class properties including a classname property for identifying a derived experiment class and a library ID property for identifying a library of materials;
• one or more derived experiment classes, each derived experiment class being associated with one of the set of pre-defined types of chemical experiments capable of being performed on the library of materials and having a plurality of derived experiment class properties derived from the associated experiment type;
• and
• an element class having a plurality of element class properties including a position property for identifying one or more members of a library of materials and a value property for storing a value derived from a chemical experiment for the members identified by the position property;
• wherein:
• a specific experiment in the set of pre-defined experiments is represented by a first experiment object instantiated from the derived experiment class associated with the type of the chemical experiment, and by a second experiment object instantiated from the experiment base class, the classname property of the second experiment object having a value identifying the derived experiment class associated with the experiment type of the chemical experiment, and the library ID property of the second experiment object having a value identifying the library of materials.

A data structure for processing data from a chemical experiment involving a library of materials, the chemical experiment having a type selected from a set of pre-defined experiment types, the data structure comprising:

• a first experiment object representing the chemical experiment, the first experiment object being instantiated from an experiment base class and having a plurality of experiment base class properties including a classname property identifying a derived experiment class corresponding to the type of the chemical experiment, and a library ID property identifying the library of materials;
• a second experiment object representing the chemical experiment, the second experiment object being instantiated from the derived experiment class corresponding to the type of the chemical experiment, the second experiment object having a plurality of derived experiment class properties derived from the corresponding experiment type;
• one or more element objects, each element object being associated with one or more members of the library of materials;
• and
• one or more data set objects, each data set object including a set of values derived from the chemical experiment, each value of the set of values being associated with one or more element objects, each data set object being associated with a derived experiment class property of the second experiment object.