TY - JOUR A1 - Siegel, D. A1 - Andrae, Karsten A1 - Proske, Matthias A1 - Kochan, C. A1 - Koch, Matthias A1 - Weber, Marcus A1 - Nehls, Irene T1 - Dynamic covalent hydrazine chemistry as a specific extraction and cleanup technique for the quantification of the Fusarium mycotoxin zearalenone in edible oils JF - Journal of Chromatography A Y1 - 2010 VL - 1217(15) SP - 2206 EP - 15 ER - TY - JOUR A1 - Köppen, Robert A1 - Riedel, Juliane A1 - Proske, Matthias A1 - Drzymala, Sarah A1 - Rasenko, Tatjana A1 - Durmaz, Vedat A1 - Weber, Marcus A1 - Koch, Matthias T1 - Photochemical trans-/cis-isomerization and quantification of zearalenone in edible oils JF - J. Agric. Food Chem. Y1 - 2012 U6 - https://doi.org/10.1021/jf3037775 VL - 60 SP - 11733 EP - 11740 ER - TY - JOUR A1 - Gamrath, Gerald A1 - Gleixner, Ambros A1 - Koch, Thorsten A1 - Miltenberger, Matthias A1 - Kniasew, Dimitri A1 - Schlögel, Dominik A1 - Martin, Alexander A1 - Weninger, Dieter T1 - Tackling Industrial-Scale Supply Chain Problems by Mixed-Integer Programming JF - Journal of Computational Mathematics N2 - The modeling flexibility and the optimality guarantees provided by mixed-integer programming greatly aid the design of robust and future-proof decision support systems. The complexity of industrial-scale supply chain optimization, however, often poses limits to the application of general mixed-integer programming solvers. In this paper we describe algorithmic innovations that help to ensure that MIP solver performance matches the complexity of the large supply chain problems and tight time limits encountered in practice. Our computational evaluation is based on a diverse set, modeling real-world scenarios supplied by our industry partner SAP. Y1 - 2019 U6 - https://doi.org/10.4208/jcm.1905-m2019-0055 VL - 37 SP - 866 EP - 888 ER - TY - JOUR A1 - Andrae, Karsten A1 - Merkel, Stefan A1 - Durmaz, Vedat A1 - Fackeldey, Konstantin A1 - Köppen, Robert A1 - Weber, Marcus A1 - Koch, Matthias T1 - Investigation of the Ergopeptide Epimerization Process JF - Computation N2 - Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configurations by using minimum energy calculations on the potential energy landscape. However, the explicit role of the solvent is not revealed by this type of methods. In order to better understand its influence, classical mechanical molecular simulations are applied. It appears from our research that “folding” the ergopeptide molecules into an intermediate state (between the S- and the R-configuration) is mechanically hindered for the preferred configurations. Y1 - 2014 U6 - https://doi.org/10.3390/computation2030102 VL - 2 IS - 3 SP - 102 EP - 111 ER - TY - JOUR A1 - Leser, Ulf A1 - Hilbrich, Marcus A1 - Draxl, Claudia A1 - Eisert, Peter A1 - Grunske, Lars A1 - Hostert, Patrick A1 - Kainmüller, Dagmar A1 - Kao, Odej A1 - Kehr, Birte A1 - Kehrer, Timo A1 - Koch, Christoph A1 - Markl, Volker A1 - Meyerhenke, Henning A1 - Rabl, Tilmann A1 - Reinefeld, Alexander A1 - Reinert, Knut A1 - Ritter, Kerstin A1 - Scheuermann, Björn A1 - Schintke, Florian A1 - Schweikardt, Nicole A1 - Weidlich, Matthias T1 - The Collaborative Research Center FONDA JF - Datenbank-Spektrum Y1 - 2021 U6 - https://doi.org/10.1007/s13222-021-00397-5 VL - 21 IS - 3 SP - 255 EP - 260 ER - TY - JOUR A1 - Schmidt, Martin A1 - Assmann, Denis A1 - Burlacu, Robert A1 - Humpola, Jesco A1 - Joormann, Imke A1 - Kanelakis, Nikolaos A1 - Koch, Thorsten A1 - Oucherif, Djamal A1 - Pfetsch, Marc A1 - Schewe, Lars A1 - Schwarz, Robert A1 - Sirvent, Matthias T1 - GasLib – A Library of Gas Network Instances JF - Data Y1 - 2017 U6 - https://doi.org/10.3390/data2040040 VL - 2 IS - 4 ER - TY - JOUR A1 - Gamrath, Gerald A1 - Koch, Thorsten A1 - Martin, Alexander A1 - Miltenberger, Matthias A1 - Weninger, Dieter T1 - Progress in presolving for mixed integer programming JF - Mathematical Programming Computation N2 - This paper describes three presolving techniques for solving mixed integer programming problems (MIPs) that were implemented in the academic MIP solver SCIP. The task of presolving is to reduce the problem size and strengthen the formulation, mainly by eliminating redundant information and exploiting problem structures. The first method fixes continuous singleton columns and extends results known from duality fixing. The second analyzes and exploits pairwise dominance relations between variables, whereas the third detects isolated subproblems and solves them independently. The performance of the presented techniques is demonstrated on two MIP test sets. One contains all benchmark instances from the last three MIPLIB versions, while the other consists of real-world supply chain management problems. The computational results show that the combination of all three presolving techniques almost halves the solving time for the considered supply chain management problems. For the MIPLIB instances we obtain a speedup of 20 % on affected instances while not degrading the performance on the remaining problems. Y1 - 2015 U6 - https://doi.org/10.1007/s12532-015-0083-5 VL - 7 IS - 4 SP - 367 EP - 398 ER -