Determining crane areas in intermodal transshipment yards: The yard partition problem

At rail–road transshipment yards, gantry cranes move containers from freight trains to trucks and vice versa. They constitute important entities in today’s intermodal transportation systems. Real-world yards are often partitioned into several disjunct crane areas, so that crane interferences during container transshipment are avoided. In practice, the lengths of such crane areas are typically determined by simple rules of thumb, i.e., each crane receives an equally sized area, which might result in an unleveled division of labor among cranes and, thus, prolong train processing times. This paper provides an exact solution procedure which determines disjunct yard areas of varying size for multiple gantry cranes in polynomial runtime, so that the workload for a given pulse of trains is equally distributed among cranes. Furthermore, we investigate the potential acceleration of train processing as compared to equally sized areas in a yard simulation.     

Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in‐house NMR database with integrated LIMS for academic service laboratories

nmrshiftdb2 supports with its laboratory information management system the integration of an electronic lab administration and management into academic NMR facilities. Also, it offers the setup of a local database, while full access to nmrshiftdb2's World Wide Web database is granted. This freely available system allows on the one hand the submission of orders for measurement, transfers recorded data automatically or manually, and enables download of spectra via web interface, as well as the integrated access to prediction, search, and assignment tools of the NMR database for lab users. On the other hand, for the staff and lab administration, flow of all orders can be supervised; administrative tools also include user and hardware management, a statistic functionality for accounting purposes, and a ‘QuickCheck’ function for assignment control, to facilitate quality control of assignments submitted to the (local) database. Laboratory information management system and database are based on a web interface as front end and are therefore independent of the operating system in use. Copyright © 2015 John Wiley & Sons, Ltd.     

Model‐based pre‐processing in Raman spectroscopy of biological samples

Model‐based pre‐processing has become wide spread in spectroscopy and is the standard procedure in Fourier‐transform infrared spectroscopy. It has also been shown to give valuable contributions in Raman spectroscopy. Extended multiplicative signal correction is flexible enough to handle varying fluorescence background and take into account individual variations in baselines while still keeping enough rigidity through reference spectra and model fitting to avoid degenerate solutions and overfitting, when used correctly. We demonstrate the basic extended multiplicative signal correction method and some extensions, including a novel shift correction, on real Raman data to demonstrate effects on visual appearance, replicate variation and prediction. Comparisons with other standard correction methods are also shown and discussed. © 2016 The Authors. Journal of Raman Spectroscopy Published by John Wiley & Sons, Ltd.     

The deterministic product location problem under a pick-by-order policy

This paper treats the product location problem in warehouses, i.e., stock keeping units (SKUs) are to be assigned to storage positions in order to minimize the resulting picking effort when retrieving SKUs in a pick-by-order environment. We restrict our view on warehouses having a single cross aisle and show that already very simple layouts consisting of only a single rack lead to NP-hard optimization problems. In addition to a complexity analysis for different layouts, elementary solution procedures are introduced and tested. Finally, we investigate the robustness of our deterministic problem when facing erroneous input data.     

Future mathematics teachers’ professional knowledge of elementary mathematics from an advanced standpoint

This paper reports a joint research project by researchers from three countries on an international comparative study that examines the professional knowledge of prospective mathematics teachers in elementary mathematics from an advanced standpoint. For this study, mathematical problems on various topics of elementary mathematical content were developed. Using this instrument, the mathematical knowledge of future teachers from Germany, Hong Kong, China (Hangzhou) and South Korea was measured empirically. The paper presents the design of the study, and also results are discussed. The results show that there are systematic differences among the participating countries; for example, the Korean future teachers outperform their counterparts in other countries. A more detailed analysis of the results suggests that the future teachers often do not seem to be able to link school and university knowledge systematically and cannot achieve the crucial “advanced standpoint” from the teacher training programme.     

Self-assembled organic monolayers as high-resolution resists in rapid nonlinear processing with single femtosecond laser pulses

Femtosecond laser patterning of alkanethiol monolayers on gold-coated silicon substrates at λ=800 nm, τ<30 fs and ambient conditions has been investigated. Single-pulse processing allows one to selectively remove the organic coating. Subsequently, pattern transfer into the gold film via wet etching in ferri-/ferrocyanide solution is achieved. As demonstrated, burr-free patterning can be carried out over an extremely wide range of laser pulse fluences from above 2 J/cm² down to 0.5 J/cm². Moreover, at low fluences, sub-wavelength processing down to λ/5 is feasible. In particular, at a 1/e laser spot diameter of about 1 μm, holes with diameters of 160 nm and step edges below 80 nm are fabricated. These results emphasize the prospects of organic monolayers as high-resolution resists in rapid nonlinear femtosecond laser processing.     

Helically chiral ferrocene peptides containing 1'-aminoferrocene-1-carboxylic acid subunits as turn inducers

We present a detailed structural study of peptide derivatives of 1'-aminoferrocene-1-carboxylic acid (ferrocene amino acid, Fca), one of the simplest organometallic amino acids. Fca was incorporated into di- to pentapeptides with D- and L-alanine residues attached to either the carboxy or amino group, or to both. Crystallographic and spectroscopic studies (circular dicroism (CD), IR, and NMR) of about two dozen compounds were used to gain a detailed insight into their structures in the solid state as well as in solution. Four derivatives were characterized by single-crystal X-ray analysis, namely Boc-Fca-Ala-OMe (16), Boc-Fca-D-Ala-OMe (17), Boc-Fca-beta-Ala-OMe (18), and Boc-Ala-Fca-Ala-Ala-OMe (21) (Boc=tert-butyloxycarbamyl). CD spectroscopy is an extremely useful tool to elucidate the helical chirality of the metallocene core. Unlike in all other known ferrocene peptides, the helical chirality of the ferrocene is governed solely by the chirality of the amino acid attached to the N terminus of Fca. Depending on the degree of substitution of both cyclopentadiene (Cp) rings, different hydrogen-bonding patterns are realized. (1)H NMR and IR spectroscopy, together with the results from X-ray crystallography, give detailed information regarding not only the hydrogen-bonding patterns of the compounds, but also the equilibria between different conformers in solution. Differences in chemical shifts of NH protons in dimethyl sulfoxide ([D(6)]DMSO) and CDCl(3), that is, the variation ratio (vr), is used for the first time as a measure of the hydrogen-bonding strength of individual COHN bonds in ferrocenoyl peptides. In dipeptides with one intramolecular hydrogen bond between the pendant chains, for example, in dipeptide 16, an equilibrium between hydrogen-bonded and open forms is observed, as testified by a vr value of around 0.5. Higher peptides, such as tetrapeptide 21, are able to form two intramolecular hydrogen bonds stabilizing one single conformation in CDCl(3) solution (vr approximately 0). Due to the low barrier of Cp-ring rotation, new and unnatural hydrogen-bonding patterns are emerging. The systematic work described herein lays a solid foundation for the rational design of metallocene peptides with unusual structures and properties.     

Simulation of the hydrodynamic drag of aggregated particles

The drag force on aggregates and partially sintered agglomerates is assessed using the lattice Boltzmann method (LBM) and accelerated Stokesian dynamics (ASD). Both methods have been compared in terms of accuracy and computational effort. It is shown that they give comparable results if all numerical parameters are controlled carefully. LBM requires a much higher computational effort, however, in contrast to ASD it is able to simulate partially sintered agglomerates as well. The results show that even a very small amount of sintering leads to a significant reduction in the drag force. The analysis of the drag force on agglomerates as well as on aggregates shows that there is no simple geometric quantity which is uniquely related to the drag force. Moreover, there is a significant variation in drag force for single aggregates at different orientations or for the orientation averaged drag force of different aggregates of the same size. This is explained by the structural effects which may lead to a variation in the drag force up to +/-20%.     

Synthesis of multi ring-fused 2-pyridones via an acyl-ketene imine cyclocondensation

[STRUCTURE: SEE TEXT] Polycyclic ring-fused 2-pyridones (5a-e and 9a-e) have been prepared via a microwave-assisted acyl-ketene imine cyclocondensation. Starting from 3,4-dihydroisoquinolines (4a-b) or 3,4-dihydroharman (8), fused 2-pyridones could be prepared in a one-step procedure. By using either Meldrum's acid derivatives (1a-d) or 1,3-dioxine-4-ones (7a-b) as acyl-ketene sources, mono- or disubstitution of the fused 2-pyridone ring could be accomplished. As an application of the method, a formal synthesis of the indole alkaloid sempervilam was performed.