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further enriches the available data from which material behavior can be extracted. Separate work is being done to develop robust algorithms to quantitatively compare the physical and simulated experimental
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are particularly interested in hyperspectral methods (algorithms for analyzing spectra collected over 2D coordinates) to analyze X-ray diffraction and Raman spectra data collected from combinatorial libraries as
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metabolomics analysis pipelines. key words metabolomics; mass spectrometry; neural networks; algorithms; machine learning; cheminformatics; biostatistics; bioinformatics; big data Eligibility Citizenship: Open
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chromatography/mass spectrometry (LC-MS) measurements using principal component analysis, partial least squares, genetic algorithms, and other multivariate statistics. Current projects have accumulated a
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extensive measurement capabilities, CMOS circuit design work for foundry tape-out, and theoretical work developing new algorithms and architectures that leverage the low-energy, high-speed properties
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algorithms for enhanced sampling is essential to bridge length or time scales over many orders of magnitude. Comparison of our simulations with the experimental results of others [e.g., small-angle scattering
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volume and quality that is consistent with the use of statistical methods; machine learning techniques for knowledge discovery; protein-protein interaction network analysis; novel algorithms for next
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function; (2) explore available algorithms for image post-processing to recover original information about the visual environment; (3) explore scientific applications of new imaging methods; and (4) develop
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-deconvolution algorithms that can account for peak asymmetry due to imperfect shims; the use of spatially selective or multidimensional NMR methods; and the development of reference materials, especially for gas
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and signal-acquisition circuitry, and signal-processing/pattern-recognition algorithms. The sensors must be tailored for the particular nature of a given chemical or biochemical measurement problem by