“…Idealmente, um método de detecção deve identificar sinais verdadeiros e evitar falsos positivos, reduzindo a complexidade dos dados e tornando a análise viável. 212,226 Durante a detecção dos picos, diferentes processos podem ser sistematicamente realizados, incluindo: (i) a determinação automática ou manual de sinais de interesse por algoritmos de peak picking, 227,228 (ii) a aplicação de algoritmos de deconvolução em sinais que eluíram simultaneamente durante a corrida, [229][230][231][232][233] (iii) o deisotoping ou identificação dos sinais isotópicos, removendo informações redundantes 207,234,235 e o (iv) gap filling ou recuperação de sinais fracos, que refere-se a recuperação de sinais que não foram detectados durante o peak picking devido à baixa intensidade, falta de qualidade da forma do pico ou erro do algoritmo de detecção.…”
Section: Detecção De Picos (Deconvolução Peak Picking Deisotoping Aunclassified
“…Idealmente, um método de detecção deve identificar sinais verdadeiros e evitar falsos positivos, reduzindo a complexidade dos dados e tornando a análise viável. 212,226 Durante a detecção dos picos, diferentes processos podem ser sistematicamente realizados, incluindo: (i) a determinação automática ou manual de sinais de interesse por algoritmos de peak picking, 227,228 (ii) a aplicação de algoritmos de deconvolução em sinais que eluíram simultaneamente durante a corrida, [229][230][231][232][233] (iii) o deisotoping ou identificação dos sinais isotópicos, removendo informações redundantes 207,234,235 e o (iv) gap filling ou recuperação de sinais fracos, que refere-se a recuperação de sinais que não foram detectados durante o peak picking devido à baixa intensidade, falta de qualidade da forma do pico ou erro do algoritmo de detecção.…”
Section: Detecção De Picos (Deconvolução Peak Picking Deisotoping Aunclassified
“…Di Marco and Bombi summarized various models available for this purpose. If an experimental chromatogram depicts the total concentration of the solutes (Figure ), the composite chromatogram has to be resolved into its component peaks using deconvolution methods or other curve-fitting methods. , The experimental chromatogram is matched by adjusting the parameters in the model. 3 Experimental and modeled chromatograms.…”
Section: Systematic Procedures For Synthesizing
Chromatography−crysta...mentioning
A systematic procedure is presented for the synthesis of chromatography-crystallization hybrid separation processes, which are widely used in the fine chemical and pharmaceutical industries for the recovery of high-purity products. The separation objectives and input information such as chromatograms and solid-liquid equilibrium phase diagrams are first identified. Second, the basic process structure is determined by specifying the order in which chromatography and crystallization units are used in the process. Third, the fractions of the chromatographic effluent and their destinations are specified to complete the process flowsheet. Finally, the generated process alternatives are evaluated to select the best one. Design heuristics are provided to assist decision making. The application of the procedure is illustrated using three examples.
“…One of the most popular models used for asymmetric peaks is the exponentially modified Gaussian function (EMG). [5][6][7][8][9][10][11][12] Application of the EMG peak model yields a new set of CFOMs: the retention time (t G ); the standard deviation, (s G ), of the associated parent Gaussian peak from which the skewed EMG peak is derived; the exponential modifier (t); the fundamental ratio (t/s G ), which characterizes peak asymmetry; the number of theoretical plates of a given asymmetric chromatographic system (N SYS ); the maximum efficiency a given system could achieve (N MAX ), if all sources of asymmetry were eliminated; the relative system efficiency (RSE), which demonstrates dramatically how peak asymmetry drastically reduces chromatographic efficiency; and the relative plate loss (RPL).…”
There are many methods (manual, computer), which make possible the detailed analysis of chromatographic peak shape. Curve fitting seems to be one of the successful applications of the evaluation of chromatographic signals. In this case, a mathematical function is fitted to the digitized measuring points. Chromatographic elution curves are generally asymmetric, so it is necessary to find the best mathematical function, which corresponds perfectly to the signal form, and then to determine the parameters of the found equation. In this work a modified mathematical function is presented and used for curve fitting, in which the starting parameters are calculated from the statistical moments (retention time, variance, skewness, excess) of the peak shape. The fitting process gives a more accurate and rapid determination of peak shape characteristics, noise filtering and correction of baseline. The suggested modified Gaussian function, the simulated chromatographic peak shapes, the application of the function to the description of real signals and the parameters obtained by the fitting process will be demonstrated.
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