Global analysis peak fitting for chemical spectroscopy data
| DWPI Title: Method for analyzing chemical test sample, involves analyzing one or more factors present in aged chemical test sample, as compared to native chemical sample, thus characterizing age of aged chemical test sample |
| Abstract: The present invention relates to methods for analyzing a chemical sample. For instance, the methods herein allow for global analysis of spectroscopy data in order to extract useful chemical properties from complicated multidimensional data. Such analysis can optionally employ data compression to further expedite computer-implemented computation. In particular, the methods herein provide global analysis of data matrices explained by both linear and non-linear terms. |
| Use: Method for analyzing chemical test sample. |
| Advantage: The method is effective for analyzing spectral image data to extract information about chemical bonds in a chemical test sample. The method yields peaks with potentially greater reliability than single spectrum fitting by maintaining the high dimensionality of the image space. The distinctive feature of the analytical model results in an efficient method to analyze complex, multidimensional data. The data matrix can be weighted in order to reduce noise, by defining an alternate space in which uncertainty of the data in that alternate space is more uniform. |
| Novelty: The method involves performing (403) global analysis of data matrix, thus generating first matrix comprising linear terms and second matrix comprising non-linear terms. The non-linear terms in second matrix are initially non-linearly solved and the linear terms in first matrix is linearly solved separately. Each of factors is characterized by a mathematical function that describes a spectral feature of a representation of the matrix. The factors are selected from the group consisting of a Gaussian function, a Lorentzian function, a pseudo-Voigt function, an asymmetric peak function, a shaped step function, and an offset function. The first and second matrix is converted into chemical spectra comprising spectral features that characterize the aged chemical test sample, thus identifying chemical bonds, atoms, or charges present in the sample. The factor present in the aged chemical test sample is analyzed, as compared to a native chemical sample, thus characterizing an age of the sample. |
| Filed: 3/28/2016 |
| Application Number: US15082922A |
| Tech ID: SD 13122.1 |
| This invention was made with Government support under Contract No. DE-NA0003525 awarded by the United States Department of Energy/National Nuclear Security Administration. The Government has certain rights in the invention. |
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