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Surface Plot (surface + plot)
Selected AbstractsOpportunities for ultra-high resolution analysis of essential oils using comprehensive two-dimensional gas chromatography: a reviewFLAVOUR AND FRAGRANCE JOURNAL, Issue 3 2003Robert Shellie Abstract In comprehensive 2D gas chromatography, the entire sample is simultaneously subjected to analysis on two capillary columns. By using a suitable modulation interface between the primary and secondary columns, hundreds of fast, second-dimension chromatograms are produced. The data from these chromatograms are treated such that a 3D surface plot or a 2D contour plot of the components' individual retention times, on each column, as well as peak responses, are represented. In a properly tuned comprehensive 2D chromatogram, the individual sample components are spread throughout a 2D separation space, providing a signi,cant increase in the probability of resolving a greater number of sample components without increasing the analysis time. Comprehensive 2D,GC has proved useful for high-resolution conventional essential oil analysis as well as high-resolution enantioselective essential oil analysis. Combining comprehensive 2D,GC with either a quadrupole or time-of-,ight mass spectrometer gives a powerful 3D analysis technique, which is extremely effective for complex sample analysis. The present status and opportunities arising from these ultra-high resolution approaches are discussed herein. Copyright © 2003 John Wiley & Sons, Ltd. [source] Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical propertiesJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 2 2010Viwat Vchirawongkwin Abstract The ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO3,, in aqueous solution. The difference in coordination numbers obtained by summation over atoms (6.6) and for the solvent-accessible surface (5.4) indicates the sharing of some water molecules between the individual atomic hydration shells. It also proved the importance to consider the hydration of the chemically different atoms individually for the evaluation of structural and dynamical properties of the ion. The orientation of water molecules in the hydration shell was visualized by the ,,tilt surface plot. The mean residence time in the surroundings of the HCO3, ion classify it generally as a structure-breaking ion, but the analysis of the individual ion-water hydrogen bonds revealed a more complex behavior of the different coordination sites. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] Experimental observation of a strange temporal oscillation of X-ray Pendellösung fringesJOURNAL OF SYNCHROTRON RADIATION, Issue 5 2009Jun-ichi Yoshimura As a strange property not explained by existing theories, it has been known from experiment that X-ray moiré and Pendellösung interference fringes show a small spatial oscillation in the beam path in free space that the diffraction image carrying those fringes is propagated after emerging from the crystal. In connection with the investigation into this strange fringe oscillation, it has been found, by an experiment successively recording Pendellösung-fringe topographs using an X-ray CCD camera, that X-ray Pendellösung fringes also show a small temporal oscillation. Characteristics of this temporal Pendellösung-fringe oscillation, namely irregularities in the fringe profile, the manner of fringe oscillation and a reciprocal correlation between oscillation amplitude and fringe contrast, are shown to be very similar to those of the previously reported spatial oscillation of moiré and Pendellösung fringes. Therefore this temporal oscillation is supposed to have the same origin as the spatial oscillation, revealing another section of the same phenomenon. This discovery of the temporal oscillation advances a step nearer to the full understanding of this strange phenomenon, while disclosing a new property of Pendellösung fringes. As well as the above, a three-dimensional profile representation (surface plot) is given of the image of Pendellösung fringes, to make it clear that unidentified fine intensity modulations, called subfringes in this paper, are produced superposed on the main fringe system. Overall inspection of the intensity profiles of the fringe-imaged topographs suggests that temporal intensity oscillations also occur on a more global scale than the extension of individual fringes, as an unidentified action of the wavefield. [source] Use of chemometric methodology in optimizing conditions for competitive binding partial filling affinity capillary electrophoresisELECTROPHORESIS, Issue 16 2008Ruth E. Montes Abstract This work expands the knowledge of the use of chemometric response surface methodology (RSM) in optimizing conditions for competitive binding partial filling ACE (PFACE). Specifically, RSM in the form of a Box,Behnken design was implemented in flow-through PFACE (FTPFACE) to effectively predict the significance of injection time, voltage, and neutral ligand (neutral arylsulfonamide) concentration, [Lo], on protein,neutral ligand binding. Statistical analysis results were used to create a model for response surface prediction via contour and surface plots at a given maximum response (,RMTR) to reach a targeted Kb,=,2.50×106,M,1. The adequacy of the model was then validated by experimental runs at the optimal predicted solution (injection time,=,2.3,min, voltage,=,11.6,kV, [Lo],=,1.4,,M). The achieved results greatly extend the usefulness of chemometrics in ACE and provide a valuable statistical tool for the study of other receptor,ligand combinations. [source] Implementation of chemometric methodology in ACE: Predictive investigation of protein,ligand bindingELECTROPHORESIS, Issue 16 2007Grady Hanrahan Abstract An ACE predictive investigation of protein,ligand binding using a highly effective chemometric response surface design technique is presented. Here, Kd was estimated using one noninteracting standard which relates to changes in the electrophoretic mobility of carbonic anhydrase B (CAB, EC 4.2.1.1) on complexation with the ligand 4-carboxybenzenesulfonamide (CBSA) present in the electrophoresis buffer. Experimental factors including injection time, capillary length, and applied voltage were selected and tested at three levels in a Box,Behnken design. Statistical analysis results were used to create a mathematical model for response surface prediction via contour and surface plots at a given target response (Kd,=,1.19×10,6,M). As expected, there were a number of predicted solutions that reached our target response based on the significance of each factor at appropriate levels. The adequacy of the model was validated by experimental runs with the predicted model solution (capillary length,=,47,cm, voltage,=,11,kV, injection time,=,0.01,min) presented in detail as an example. [source] MODEL PREDICTION FOR SENSORY ATTRIBUTES OF NONGLUTEN PASTAJOURNAL OF FOOD QUALITY, Issue 6 2001JEN-CHIEH HUANG ABSTRACT Response surface methodology was used to predict sensory attributes of a nongluten pasta and develop response surface plots to help visualize the optimum region. Optimum regions of xanthan gum, modified starch, and locust bean gum were selected by overlapping the contour plots of sensory properties of nongluten pasta as compared with the control pasta. The formula of nongluten pasta that possessed the most desirable properties was xanthan gum at 40 g, modified starch at 35 g, locust bean gum at 40 g, tapioca starch at 113 g, potato starch at 57 g, corn flour at 250 g, and rice flour at 50 g. The quality of nongluten pasta could be improved by using different levels of nongluten starches and flours, and nonstarch polysaccharides. [source] | ||||||||||