Symyx Technologies, Inc.

Pei Wang

G Cameron Dales

Eric W McFarland

Howard W Turner

Paul Mansky

Ralph B Nielsen

Leonid Matsiev

Damian A Hajduk

Lynn VanErden

Johannes A M VanBeek

Adam Luke Safir

Lynn Van Erden

Johannes A M Van Beek

Stephen J Turner

Steven D Lacy

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 replying 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 on 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.

Graphic design of combinatorial material libraries

Devices and methods for controlling and monitoring the progress and properties of multiple reactions are disclosed. The method and apparatus are especially useful for synthesizing, screening, and characterizing combinatorial libraries, but also offer significant advantages over conventional experimental reactors as well. The apparatus generally includes multiple vessels for containing reaction mixtures, and systems for controlling the stirring rate and temperature of individual reaction mixtures or groups of reaction mixtures. In addition, the apparatus may include provisions for independently controlling pressure in each vessel, and a system for injecting liquids into the vessels at a pressure different than ambient pressure. In situ monitoring of individual reaction mixtures provides feedback for process controllers, and also provides data for determining reaction rates, product yields, and various properties of the reaction products, including viscosity and molecular weight. Computer-based methods are disclosed for process monitoring and control, and for data display and analysis.

Parallel reactor with internal sensing and method of using same

Computer programs and computer-implemented methods for monitoring the progress and properties of parallel chemical reactions. The invention repeatedly receives a measured value or values associated with the contents of each of a plurality of reactor vessels and displays the measured over the course of a combinatorial chemical reaction. Reaction parameters associated with individual reactor vessels are changed in response to the value measured during the reaction. Reaction parameters include temperature, pressure, stirring speed. The reaction occurring in one or more reactor vessels is quenched in response to values measured during the reaction. The measured values are used to calculate experimental results including temperature change, pressure change, percent conversion of starting material, and viscosity. The measured values and experimental results are displayed. In another aspect, the invention features a method for controlling a combinatorial chemical reactor. The method includes receiving set points for properties associated with the reaction environment in multiple reactor vessels, measuring experimental values associated with each reactor vessel, displaying the experimental values, and changing the vessels' reaction environment in response to input set points and changing experimental values. In another aspect, the invention features a reactor control system for monitoring and controlling a parallel chemical reaction. The system includes modules for providing control signals to a parallel chemical reactor, receiving measured values from the parallel chemical reactor and calculating experimental results from the measured values, and for receiving reaction parameters from the user and displaying the set of measured values and the calculated values.

Analysis and control of parallel chemical reactions

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San Jose, CA, United States of America

Pei Wang