3,341 research outputs found

    Calibration Model Maintenance in Melamine Resin Production: Integrating Drift Detection, Smart Sample Selection and Model Adaptation

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    The physico-chemical properties of Melamine Formaldehyde (MF) based thermosets are largely influenced by the degree of polymerization (DP) in the underlying resin. On-line supervision of the turbidity point by means of vibrational spectroscopy has recently emerged as a promising technique to monitor the DP of MF resins. However, spectroscopic determination of the DP relies on chemometric models, which are usually sensitive to drifts caused by instrumental and/or sample associated changes occurring over time. In order to detect the time point when drifts start causing prediction bias, we here explore a universal drift detector based on a faded version of the Page-Hinkley (PH) statistic, which we test in three data streams from an industrial MF resin production process. We employ committee disagreement (CD), computed as the variance of model predictions from an ensemble of partial least squares (PLS) models, as a measure for sample-wise prediction uncertainty and use the PH statistic to detect hanges in this quantity. We further explore supervised and unsupervised strategies for (semi-)automatic model adaptation upon detection of a drift. For the former, manual reference measurements are requested whenever statistical thresholds on Hotelling’s T2T^2 and/or Q-Residuals are violated. Models are subsequently re-calibrated using weighted partial least squares in order to increase the influence of newer samples, which increases the flexibility when adapting to new (drifted) states. Unsupervised model adaptation is carried out exploiting the dual antecedent-consequent structure of a recently developed fuzzy systems variant of PLS termed FLEXFIS-PLS. In particular, antecedent parts are updated while maintaining the internal structure of the local linear predictors (i.e. the consequents). We found improved drift detection capability of the CD compared to Hotelling’s T2T^2 and Q-Residuals when used in combination with the proposed PH test. Furthermore, we found that active selection of samples by active learning (AL) used for subsequent model adaptation is advantageous compared to passive (random) selection in case that a drift leads to persistent prediction bias allowing more rapid adaptation at lower reference measurement rates. Fully unsupervised adaptation using FLEXFIS-PLS could improve predictive accuracy significantly for light drifts but was not able to fully compensate for prediction bias in case of significant lack of fit w.r.t. the latent variable space

    Equation of State, Spectra and Composition of Hot and Dense Infinite Hadronic Matter in a Microscopic Transport Model

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    Equilibrium properties of infinite relativistic hadron matter are investigated using the Ultrarelativistic Quantum Molecular Dynamics (UrQMD) model. The simulations are performed in a box with periodic boundary conditions. Equilibration times depend critically on energy and baryon densities. Energy spectra of various hadronic species are shown to be isotropic and consistent with a single temperature in equilibrium. The variation of energy density versus temperature shows a Hagedorn-like behavior with a limiting temperature of 130±\pm10 MeV. Comparison of abundances of different particle species to ideal hadron gas model predictions show good agreement only if detailed balance is implemented for all channels. At low energy densities, high mass resonances are not relevant; however, their importance raises with increasing energy density. The relevance of these different conceptual frameworks for any interpretation of experimental data is questioned.Comment: Latex, 20 pages including 6 eps-figure

    Local Thermal and Chemical Equilibration and the Equation of State in Relativistic Heavy Ion Collisions

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    Thermodynamical variables and their time evolution are studied for central relativistic heavy ion collisions from 10.7 to 160 AGeV in the microscopic Ultrarelativistic Quantum Molecular Dynamics model (UrQMD). The UrQMD model exhibits drastic deviations from equilibrium during the early high density phase of the collision. Local thermal and chemical equilibration of the hadronic matter seems to be established only at later stages of the quasi- isentropic expansion in the central reaction cell with volume 125 fm3^{3}. distributions at all collision energies for t10fm/ct\geq 10 fm/c with a unique Baryon energy spectra in this cell are approximately reproduced by Boltzmann rapidly dropping temperature. At these times the equation of state has a simple form: P(0.120.15)ϵP \cong (0.12-0.15) \epsilon. At 160 AGeV the strong deviation from chemical equilibrium is found for mesons, especially for pions, even at the late stage of the reaction. The final enhancement of pions is supported by experimental data.Comment: 17 Pages, LaTex, 8 eps figures. Talk given at SQM'98 conference, 20-24 July 1998, Padova, Italy, submitted to J. Phys.

    Are we close to the QGP? - Hadrochemical vs. microscopic analysis of particle production in ultrarelativistic heavy ion collisions

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    Ratios of hadronic abundances are analyzed for pp and nucleus-nucleus collisions at sqrt(s)=20 GeV using the microscopic transport model UrQMD. Secondary interactions significantly change the primordial hadronic cocktail of the system. A comparison to data shows a strong dependence on rapidity. Without assuming thermal and chemical equilibrium, predicted hadron yields and ratios agree with many of the data, the few observed discrepancies are discussed.Comment: 12 pages, 4 figure

    Structure-Activity Relationships of Triple-Action Platinum(IV) Prodrugs with Albumin-Binding Properties and Immunomodulating Ligands

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    Chemotherapy with platinum complexes is essential for clinical anticancer therapy. However, due to side effects and drug resistance, further drug improvement is urgently needed. Herein, we report on triple-action platinum­(IV) prodrugs, which, in addition to tumor targeting via maleimide-mediated albumin binding, release the immunomodulatory ligand 1-methyl-d-tryptophan (1-MDT). Unexpectedly, structure–activity relationship analysis showed that the mode of 1-MDT conjugation distinctly impacts the reducibility and thus activation of the prodrugs. This in turn affected ligand release, pharmacokinetic properties, efficiency of immunomodulation, and the anticancer activity in vitro and in a mouse model in vivo. Moreover, we could demonstrate that the design of albumin-targeted multi-modal prodrugs using platinum­(IV) is a promising strategy to enhance the cellular uptake of bioactive ligands with low cell permeability (1-MDT) and to improve their selective delivery into the malignant tissue. This will allow tumor-specific anticancer therapy supported by a favorably tuned immune microenvironment
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