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  • Biochemistry and Biotechnology  (7)
  • Computational Chemistry and Molecular Modeling  (4)
  • Calibration  (3)
  • 1985-1989  (14)
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Keywords
Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Surface states in deformed and perturbed diatomic crystals (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360503
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  • 2
    Electronic Resource
    Electronic Resource
    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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  • 3
    Electronic Resource
    Electronic Resource
    Tensorial calibration: I. First-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 247-263 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; PCR ; MLR ; PLS ; Regression ; Multidimensional arrays ; Order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Many analytical instruments now produce one-, two- or n-dimensional arrays of data that must be used for the analysis of samples. An integrated approach to linear calibration of such instruments is presented from a tensorial point of view. The data produced by these instruments are seen as the components of a first-, second- or nth-order tensor respectively. In this first paper, concepts of linear multivariate calibration are developed in the framework of first-order tensors, and it is shown that the problem of calibration is equivalent to finding the contravariant vector corresponding to the analyte being calibrated. A model of the subspace spanned by the variance in the calibration must be built to compute the contravarian vectors. It is shown that the only difference between methods such as least squares, principal components regression, latent root regression, ridge regression and partial least squres resides in the choice of the model.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020404
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  • 4
    Electronic Resource
    Electronic Resource
    Tensorial calibration: II. Second-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 265-280 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; Order ; Regression ; Generalized rank annihilation ; GRAM ; Multi order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tensorial calibration provides a useful approach to calibration in general. For calibration of instruments that produce two-dimensional (second-order) arrays of data per sample, tensoial concepts are as natural a way of solving the calibration problem as vectorial concepts are for the multivariate problem. Similarly, for third- and higher-order data, the tensorial description of calibration is also useful. This paper introduces second-order calibration from a tensorial point of view. Univariate, multivariate and bilinear approaches to calibration are presented. The generalized rank annihilation method (GRAM) is described from the tensorial perspective, and it is shown that GRAM is equivalent to finding a second-order tensorial base that spans both tensors (calibration and unknown) with respective diagonal component matrices. GRAM uses a single calibration sample for multicomponent analysis even in the presence of interference. Second-order bilinear calibration is extended to multiple calibration samples where the effect of collinearities is reduced.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020405
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  • 5
    Electronic Resource
    Electronic Resource
    An improved algorithm for the generalized rank annihilation method (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 493-498 
    Details
    ISSN: 0886-9383
    Keywords: Rank annihilation ; Generalized rank annihilation method ; Generalized eigenproblem ; Calibration ; Spectral interferents ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An improved algorithm for the generalized rank annihilation method (GRAM) is presented. GRAM is a method for multicomponent calibration using two-dimensional instruments, such as GC-MS. In this paper an orthonormal base is first computed and used to project the calibration and unknown sample response matrices into a lower-dimensional subspace. The resulting generalized eigenproblem is then solved using the QZ algorithm. The result of these improvements is that GRAM is computationally more stable, particularly in the case where the calibration sample contains chemical constituents not present in the unknown sample and the unknown contains constituents not present in the calibration (the most general case).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030306
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  • 6
    Electronic Resource
    Electronic Resource
    Use of the UASB reactor for the anaerobic treatment of stillage from sugar cane molasses (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 27 (1985), S. 1710-1716 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The feasibility of applying the UASB concept for the anaerobic treatment of stillage of distilleries in the sugar producing area of Argentina was subject to study. Results obtained in a 100-L UASB reactor treating stillages with COD values between 35 and 100 g COD/L are presented. Loading rates of up to 24 g COD/L/day were applied with an average COD removal of 75% and a biogas production of more than 9 L/L/day, with an average methane content of 58%. The settling velocity distribution of sludge particles would indicate a good formation of biomass pellets. System interruptions of months without feed and at ambient temperature (20-24°C) were well tolerated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260271212
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  • 7
    Electronic Resource
    Electronic Resource
    Role of some whey components on mass transfer in ultrafiltration (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 34 (1989), S. 171-179 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Ultrafiltration through Carbosep M4 mineral membrane of protein solutions of decreasing complexity (whey before and after centrifugation or clarification, β-lactoglobulin) was studied. Mathematical models were used to explain variations in flux with time. Taking into account variations in protein retention and hydraulic resistance of the membrane during ultrafiltration, proteins and lipoproteins were found to be involved not only in the polarization layer (reversible fouling leading to a difference in the osmotic pressure), but also in irreversible fouling by adsorption. Morever, the presence of particles (e.g., inorganic precipitates) in whey explains the build-up of a deposit over and within the membrane which contributes to the decline in flux after 1 h ultrafiltration. The relative importance of these phenomena was quantified.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260340205
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  • 8
    Electronic Resource
    Electronic Resource
    Modeling active mass in aerobic sludge digestion (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 28 (1986), S. 1699-1706 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Aerobic digestion of waste-activated sludge was carried out in lab-scale reactors for both batch and semicontinuous flow patterns. The reactors were monitored at three different temperatures: 10, 20, and 30°C. During the course of digestion, significant solubilization of volatile suspended solids was observed, and its effect on the magnitude of kinetic coefficients was examined. Differences in metabolic activity and sludge stabilization were found between batch and semicontinuous flow patterns. An Arrhenius-type relationship was not found to apply to rate constants for the semicontinuous reactors.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260281113
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  • 9
    Electronic Resource
    Electronic Resource
    Characteristics of tyrosinase in AOT-isooctane reverse micelles (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 34 (1989), S. 304-308 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Isooctane-AOT-H2O is a suitable system for studying enzyme behavior in organic solvents. Tyrosinase was able to catalyze a well-known reaction in aqueous medium: oxidation of 4-methylcatechol to yield 4-methyl-o-benzoquinone. This reaction was studied using the preceding ternary system with adequate amounts of each component to make up reverse micelles. 4-Methyl-o-benzoquinone stability was demonstrated in isooctane even at alkaline pH values. Apparent Km and Vmax were similar to those in water, but substrate inhibition was more evident. The pH and temperature appear to be shifted toward high and low values, respectively. Characteristic parameters of reverse micelles, ω0 (= H2O/AOT) and percentage of H2O (v/v), were investigated. The results obtained showed that the steady-state rate varies either with ω0 or with percentage of H2O. The variation observed with ω0 showed an optimal value while an increase in percentage of H2O can lead to decreased or increased activity depending on substrate concentration.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260340305
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  • 10
    Electronic Resource
    Electronic Resource
    Influence of flow and diffusion on protein separation in a continuous flow electrophoresis cell: Computation procedure (1988)
    Weinheim : Wiley-Blackwell
    Electrophoresis 9 (1988), S. 84-89 
    Details
    ISSN: 0173-0835
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Continuous flow zone electrophoresis is an efficient method for the non-destructive separation of biological materials in a flowing film of buffer solution in which the constituents of a sample are separated according to their electrophoretic mobilities, under the influence of an electric field. This paper deals with modeling of flow structure of the buffer solution taking into account the effect of electroosmosis, Joule heating and thermal free convection and the forced convection of axial flow. Modeling of diffusion is examined in a second part. The modeling equations and the corresponding boundary conditions are solved by finite difference methods. The various parameters affecting the quality of the fractionation are analyzed.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elps.1150090205
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