Component detection algorithm

In a subsequent development, a novel, real-time peak detection algorithm known as intelligent automated LC/MS/MS (INTAMS) was developed for the analysis of samples generated by in vitro systems.27 INTAMS also requires two separate chromatographic runs for each sample. It allows the user to detect the two most abundant ions of all components and also any predetermined metabolite precursor ions. In the second chromatographic run, INTAMS conducts automatic product ion scanning of molecular ions of metabolites detected in the first full scan analysis. 

Under the assumption that the low frequency component is a stationary Gaussian random process, let us proceed with the specification of a detection algorithm. The detection limit indicates the performance of the detection algorithm. Detection of peaks of interest in the adjusted chromatogram involves removal of the low frequency component to the extent possible and perhaps the search in time for the desired peak. 

The total number of system model simulations performed is 4129. Most of them are caused by step 6., and a few are due to step 14. of the minimal path sets detection algorithm depicted by Figure 9. If the model graph was not split up (row 1 in Table 5), this would cause a total of > 615000 simulations, which is unfeasible. Without any evaluation of the model graph, the number would even be 2 = 1.34-10 due to the system comprising 27 components (nodes) that include failure behaviour. 

Chemometric quality assurance via laboratory and method intercomparisons of standardized test data sets, finally, is becoming recognized as essential for establishing the validity of detection decisions and estimated detection limits, especially when treating multidimensional data with sophisticated algorithms including several chemical components. 

Peak purity tests are used to demonstrate that an observed chromatographic peak is attributable to a single component. Mass spectrometry is the most sensitive and accurate technique to use for peak purity evaluation because of the specific information derived from the analysis. However, a good number of HPLC methods use mobile phase conditions that are incompatible with mass spectrometry detection. In this case, PDA spectrophotometers using peak purity algorithms may be used to support the specificity of the method. Almost all commercially available diode array detectors are equipped with proprietary software that will perform these calculations. Although this technique is more universal in application to HPLC methods, the data provided is neither particularly... 

Natural minerals may contain simultaneously up to 20-25 luminescence centers, which are characterized by strongly different emission intensities. Usually one or two centers dominate, while others are not detectable by steady-state spectroscopy. In certain cases deconvolution of the liuninescence spectra may be useful, especially in the case of broad emission bands. It was demonstrated that for deconvolution of luminescence bands into individual components, spectra have to be plotted as a function of energy. This conversion needs the transposition of the y-axis by a factor A /hc (Townsend and Rawlands 2000). The intensity is then expressed in arbitrary imits. Deconvolution is made with a least squares fitting algorithm that minimizes the difference between the experimental spectrum and the sum of the Gaussian curves. Based on the presumed band numbers and wavelengths, iterative calculations give the band positions that correspond to the best fit between the spectrum and the sum of calculated bands. The usual procedure is to start with one or... 

Throughout this process, as each component is added to the base structure, it is tested for overlap. If overlap is detected, it is resolved by extending the bond length and/or adjusting the bond angle. Since this algorithm uses the coordinate representation described earlier, movement of each component to be added requires updating the coordinates of the node associated with that component rather than the coordinates of each atom involved. 

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