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Query: UMLS:C0002736 (amyotrophic lateral sclerosis)
 19,048 document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)

A combination of singular value decomposition, entropy minimization, and simulated annealing was applied to a synthetic 7-species spectroscopic data set with added white noise. The pure spectra were highly overlapping. Global minima for selected objective functions were obtained for the transformation of the first seven right singular vectors. Simple Shannon type entropy functions were used in the objective functions and realistic physical constraints were imposed in the penalties. It was found that good first approximations for the pure component spectra could be obtained without the use of any a priori information. The present method out performed the two widely used routines, namely Simplisma and OPA-ALS, as well as IPCA. These results indicate that a combination of SVD, entropy minimization, and simulated annealing is a potentially powerful tool for spectral reconstructions from large real experimental systems.
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PMID:Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set. 1198 52

A chemometric strategy based on multivariate curve resolution and alternating least-squares (MCR-ALS) applied to LC-MS three-way data arrays has been developed to perform a metabonomic study in tomato (Lycopersicon esculentum) fruits (cultivar Rambo) following treatment with carbofuran. This methodology has proved to be adequate for the detection of unintended stress effects due to the previous treatment with this pesticide. MCR-ALS was performed on augmented matrices built with the LC-MS three-way data obtained from treated and nontreated samples through the sampling time. The strategy allowed us to obtain the concentration and spectra profiles of the main components (previously estimated with the SVD algorithm) from samples treated with pesticide as well as from blank samples, showing how they vary with time after plants treatment with the pesticide. In addition, a simple resolved mass spectrum was obtained corresponding to the peaks of a particular component in all matrices, thus avoiding ambiguity in the compound identity assignment. Different time profiles were found for some metabolites in treated and nontreated samples, which demonstrate that the presence of pesticide causes changes thorough time in the behavior of certain endogenous tomato metabolites as a result of physiological stress.
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PMID:Detection of unintended stress effects based on a metabonomic study in tomato fruits after treatment with carbofuran pesticide. Capabilities of MCR-ALS applied to LC-MS three-way data arrays. 1976 43

The current study for the first time is devoted to the application of whole space genetic algorithm-radial basis function network (wsGA-RBFN) method to determine the content micro minerals of Zn(2+), Fe(2+), Co(2+) and Cu(2+) based on their complexes formation with methylthymol blue (MTB) spectrophotometrically in various pharmaceutical products and vegetable samples. Advantage of wsGA-RBFN compared to GA-RBFN is that centers can be located in any point of the samples spaces. Initially, the parameters controlling behavior of the system were investigated and optimum conditions were selected. Then, an exploratory analysis of complex systems was carried out by chemometrics approaches such as SVD, EFA, MCR-ALS and RAFA. The optimal parameters and conditions for constructing the proposed model of wsGA-RBFN were obtained from processing the data set of synthetic samples. Finally, wsGA-RBFN was successfully applied to the simultaneous determination of Zn(2+), Fe(2+), Co(2+) and Cu(2+) in tomato, white cabbage, red cabbage and lettuce and pharmaceutical products included iron, zinc, multi complete and B12 ampoule.
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PMID:Application of a new version of GA-RBF neural network for simultaneous spectrophotometric determination of Zn(II), Fe(II), Co(II) and Cu(II) in real samples: An exploratory study of their complexation abilities toward MTB. 2759 91