Smithkline Beecham Corporation

Metabolon, Inc.

Sidney Stanley Young

Thomas Henry Barrett, Jr

Christopher William Beecher

William J Welch

Mark W Farmen

Christophe Gerard Lambert

Raymond L H Lam

Andrew R Rusinko, Iii

A system is provided for analyzing metabolomics data received from an analytical device across a group of samples. The system automatically receives a data matrix corresponding to each of the samples, wherein the data matrix includes rows corresponding to each of the samples and columns corresponding to a group of ions present in the respective samples. A processor is provided for determining a characteristic value corresponding to at least one of a group of components present in the samples, wherein the components are made up of at least a portion of the group of ions, using at least one of a correlation function and a factorization function. A user interface is in communication with the processor for displaying a visual indication of the characteristic value such that a user may receive a visual indication of the types of components present in the samples.

System, method, and computer program product for analyzing spectrometry data to identify and quantify individual components in a sample

A cell-based binning method ('Data Driven' binning method) allows the inclusion of all molecules, generates a high percentage of occupied cells, and provides adequate division of the molecules in the low-dimensional subspaces (typically all one-dimension (1-D), two-dimension (2-D), and three-dimension (3-D) subspaces). A chemical space coverage criterion ('Uniform Cell Coverage (UCC)' criterion) measures the uniformity of coverage of the molecules selected. A fast exchange design algorithm (&#x201c;fast exchange UCC&#x201d; algorithm) that minimizes the number of searches of the candidate points while maximizing the number of exchanges during each pass through the candidate points. This method is many times faster than previous exchange algorithms and generates designs with good coverage properties.

Cell based binning methods and cell coverage system for molecule selection

Statistical classification of activities of molecules is a computer implemented methodology of QSAR employing visualization of molecular features and statistical techniques for correlating features of molecules with their observed biological properties. Each molecule is described by noting the presence (1) or absence (0) of a feature of interest. The identification of specific features coded by 1's or 0's is accomplished by recursive partitioning. The data sets are planned or unplanned. The method is also applicable to classification of individuals in biological populations on the basis of their genetic makeup.

Statistical deconvoluting of mixtures

Growing community of inventors

Raleigh, NC, United States of America

Sidney Stanley Young