Graphic design of combinatorial material libraries

Abstract

Computer-implemented methods, programs and apparatus for generating a library design for a combinatorial library of materials. A library design includes a set of sources representing components to be used in preparing the combinatorial library, destinations representing arrangements of cells and mappings, defining one or more distribution patterns for assigning components to cells in the destination arrangement or arrangements. Mappings include gradients and sets of user-defined equations, and are used to calculate the amount of one or more components to be assigned to a cell or cells in an arrangement. A library design can also include one or more process parameters defined to vary over time or across a plurality of destination cells. The invention outputs a data file defining the library design, including electronic data representing the sources, the destinations and the mapping, in a format suitable for implementing manually or using automated material handling apparatus.

Description

CROSS REFERENCE TO RELATED APPLICATIONS [0001] This is a continuation of U.S. Ser. No. 09 / 420,334, now issued as U.S. Pat. No. 7,199,809, which is incorporated by reference in its entirety, and which is a continuation-in-part of U.S. Ser. No. 09 / 174,856, filed Oct. 19, 1998, which is incorporated by reference in its entirety and which is the basis of a claim of priority under 35 U.S.C. § 120.BACKGROUND OF THE INVENTION [0002] The present invention relates to the computer-implemented design of combinatorial libraries of materials. Traditionally, the discovery and development of materials has predominantly been a trial and error process carried out by scientists who generate data one experiment at a time. This process suffers from low success rates, long time lines, and high costs, particularly as the desired materials increase in complexity. When a material is composed of multiple components, theory provides little guidance, and the large variety of possible combinations of component...

AI Technical Summary

Benefits of technology

[0005] The invention provides computer implemented methods and apparatus for designing combinatorial libraries of materials. The invention provides a graphical user interface through which the user designs a library conceptually, with the ability to specify the desired material composition of multiple library members in terms of a variety of interrelationships between component materials, such as multiple interdependent gradients or ratios of component materials. The resulting conceptual library design is not constrained by the physical limitations of available library substrates or equipment. The invention's graphical interface allows the user to define variation of chemical ratios or process parameters across a library or across one or more distinct, partially intersecting or completely overlapping sub-regions of the library. The invention receives the user's conceptual design and performs the detailed calculations necessary to determine the precise composition of each member of the library. The invention outputs a data file in a format suitable for manual library preparation or automated preparation using conventional material handling apparatus. The output may include a list of mappings to be performed in preparing a library.

Problems solved by technology

This process suffers from low success rates, long time lines, and high costs, particularly as the desired materials increase in complexity.

When a material is composed of multiple components, theory provides little guidance, and the large variety of possible combinations of components takes a large amount of time to prepare and analyze.

Many of these programs allow for step-by-step input of a detailed protocol for synthesizing a library of materials, but do not allow for definition of chemical ratios or process parameters.

For large libraries with shared starting solutions, this becomes unwieldy to solve manually without significantly limiting the diversity studied within one library.

Other programs allow for definition of chemical ratios or process parameters to apply to a whole library, by do not provide for high level definition of multi-dimensional variation of these ratios or parameters across the spatial dimensions of the library, also limiting the diversity that may be studied within a single library.

Spreadsheet-like interfaces are, for many users, non-intuitive and difficult to learn.

Graphic-based interfaces are somewhat more intuitive, but are limited to supplying direct machine instructions to move volumes of liquid on a specific robotic system.

Such interfaces fail to provide the comprehensive conceptual library design assistance that materials discovery chemists would find greatly beneficial.

Many existing programs are limited to specific chemistries, such as those used in the pharmaceutical industry, and can only interface with a specific type of synthesis instrument.

Images