http://publicationslist.org/data/meringer/atom.xml Markus Meringerhttp://publicationslist.org/meringer$basepathfavicon.icoRecent additions to Markus Meringer's PublicationsList.org pagehttp://publicationslist.org/publications.png2010-02-12T13:11:42Z http://publicationslist.org/meringer/refid35 2010-02-12T13:11:38Z

Since the foundation of the SCIAMACHY Quality Working Group (SQWG) in a joint inter-agency effort in late 2006 the ESA operational Level 2 processor was significantly improved w.r.t. data quality and product range. During the last two years the product list was substantially enhanced by new and improved products. This paper summarises on the new Level 2 version 5 ESA products and the expected data...<br/><br/>Bovensmann, H., Eichmann, K.-U. and Noel, S., Richter, A., Buchwitz, M., von Savigny, C., Rozanov, A., Lichtenberg, G., Doicu, A., Schreier, F., Hrechanyy, S., Kretschel, K., Meringer, M., Hess, M., Gottwald, M., Friker, A., Gimeno-Garcia, S., van Gijsel, J.A.E., Tilstra, L.G., Snel, R., Lerot, C., Van Roozendael, M., Dehn, A., Förster, H., Fehr, T. (2010) <i>Proc. ENVISAT Symposium 2009</i> 6<br/>

http://publicationslist.org/meringer/refid33 2009-03-14T19:32:35Z

Chemical structure enumeration and sampling have been studied by mathematicians, computer scientists, and chemists for quite a long time. Given a molecular formula plus optionally a list of structural constraints, the typical questions are: (1) How many isomers do exist? (2) What are their structures like? And, especially if (2) cannot be answered completely: (3) How to get a sample?<br> In this ...<br/><br/>Meringer M (2009) <i>Handbook of Chemoinformatics Algorithms</i> <br/>

http://publicationslist.org/meringer/refid34 2009-05-03T17:54:46Z

Three programs were assessed for their ability to predict mass spectral fragmentation patterns for all constitutional isomers of an experimental low-resolution electron impact mass spectrum (EI-MS), given the molecular formula, and use this information to identify the "correct structure". MOLGEN 3.5 was used to generate the structures, while all spectra were extracted from the NIST database. The c...<br/><br/>Emma L Schymanski, Markus Meringer, Werner Brack (2009) <i>Anal Chem</i> 81: 9 3608-3617<br/>

http://publicationslist.org/meringer/refid32 2008-05-05T08:18:41Z

Structure generation and mass spectral classifiers have been incorporated into a new method to gain further information from low-resolution GC-MS spectra and subsequently assist in the identification of toxic compounds isolated using effect-directed fractionation. The method has been developed for the case where little analytical information other than the mass spectrum is available, common, for e...<br/><br/>E L Schymanski, C Meinert, M Meringer, W Brack (2008) <i>Anal Chim Acta</i> 615: 2 136-147<br/>

http://publicationslist.org/meringer/refid1 2009-02-14T00:27:36Z

This perspective article provides an assessment of the state-of-the-art in the molecular-resolution analysis of complex organic materials. These materials can be divided into biomolecules in complex mixtures (which are amenable to successful separation into unambiguously defined molecular fractions) and complex nonrepetitive materials (which cannot be purified in the conventional sense because the...<br/><br/>N Hertkorn, C Rücker, M Meringer, R Gugisch, M Frommberger, E M Perdue, M Witt, P Schmitt-Kopplin (2007) <i>Anal Bioanal Chem</i> 389: 5 1311-1327<br/>

http://publicationslist.org/meringer/refid3 2008-04-18T09:39:27Z

A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure eluci...<br/><br/>A Kerber, R Laue, M Meringer, C Rücker (2007) <i>J Chem Inf Model</i> 47: 3 805-817<br/>

http://publicationslist.org/meringer/refid12 2010-02-12T13:09:01Z

In this paper, we present first results of a new straylight correction algorithm for SCIAMACHY, to be implemented in the operational Level 0-to-l processing software. A re-analysis of the on-ground calibration data (Calibration Keydata) is currently on-going at SRON. We present interesting graphical results from this reanalysis activity, and show the improvement of the new straylight Keydata, coup...<br/><br/>S Slijkhuis, R Snel, B Aberle, G Lichtenberg, M Meringer, A von Bargen (2007) <i>Proc. ENVISAT Symposium 2007</i> 5<br/>

http://publicationslist.org/meringer/refid9 2009-02-13T15:09:52Z

After a few remarks on the history of molecular modelling we describe certain mathematical aspects of the generation of molecular structural formulae. The focus is on the automatic generation of structural formulae for the purpose of molecular structure elucidation and the examination of molecular libraries. The aim is to give a review and to point to relevant literature. We demonstrate an applica...<br/><br/>R Gugisch, A Kerber, R Laue, M Meringer, C Rücker (2007) <i>MATCH Commun Math Comput Chem</i> 58: 2 239-280<br/>

http://publicationslist.org/meringer/refid2 2008-04-18T09:40:20Z

y-Randomization is a tool used in validation of QSPR/QSAR models, whereby the performance of the original model in data description (r2) is compared to that of models built for permuted (randomly shuffled) response, based on the original descriptor pool and the original model building procedure. We compared y-randomization and several variants thereof, using original response, permuted response, o...<br/><br/>C Rücker, G Rücker, M Meringer (2007) <i>J Chem Inf Model</i> 47: 6 2345-2357<br/>

http://publicationslist.org/meringer/refid10 2009-02-13T23:40:49Z

Two important tasks in computer-aided structure elucidation (CASE) are the generation of candidate structures from a given molecular formula, and the ranking of structure candidates according to compatibility with an experimental spectrum. Candidate ranking with respect to electron impact mass spectra is based on virtual fragmentation of a candidate structure and comparison of the fragments’ iso...<br/><br/>A Kerber, M Meringer, C Rücker (2006) <i>Croat Chem Acta</i> 79: 3 449-464<br/>

http://publicationslist.org/meringer/refid4 2008-04-17T21:13:31Z

Multilinear QSAR models are developed for the largest and most diverse set of PPARgamma agonists treated hitherto. Binding of these small molecules to the human nuclear receptor PPARgamma is described by models that are built on simple 2D molecular descriptors and nevertheless are of good quality and predictive power (e.g., 144 compounds, 10 descriptors, r2=0.79, r2(cv)=0.76). The models presented...<br/><br/>Christoph Rücker, Marco Scarsi, Markus Meringer (2006) <i>Bioorg Med Chem</i> <i></i> <i></i> 14: 15 5178-5195<br/>

http://publicationslist.org/meringer/refid13 2008-04-23T08:57:49Z

The generation of molecular graphs by computer programs has undergone some changes. The development is reported with focus on various mathematical methods that are created and employed in this process. No attempt has been made to explicitely state and prove the theorems but this overview contains hints to the relevant literature. In particular, a new generator MOLGEN 4.0 is described that aims at ...<br/><br/>R Laue, T Grüner, M Meringer, A Kerber (2005) <i>Graphs and Discovery, DIMACS Series in Discrete Mathematics And Theoretical Computer Science, Vol 69</i> 319-332<br/>

http://publicationslist.org/meringer/refid26 2009-02-13T15:45:01Z

The similarity of 608 molecular descriptors (including topological and geometrical indices) is measured using correlation coefficients. The computations are based on a library of 10946 diverse compounds. As a result, the second Zagreb index M_2 and mwc^(3), the molecular walk count of length 3, were found and proven to be affine dependent: mwc^(3) = 2M_2.<br/><br/>J Braun, A Kerber, M Meringer, C Rücker (2005) <i>MATCH Commun Math Comput Chem</i> 54: 1 74-80<br/>

http://publicationslist.org/meringer/refid11 2009-02-13T16:21:50Z

For molecular weights up to 150, all molecular graphs corresponding to possible organic compounds made of C,H,N,O were generated using the structure generator MOLGEN. The numbers obtained were compared to the numbers of molecular graphs corresponding to actually known compounds as retrieved from the Beilstein file. The results suggest that the overwhelming majority of all organic compounds (even i...<br/><br/>A Kerber, R Laue, M Meringer, C Rücker (2005) <i>MATCH Commun Math Comput Chem</i> 54: 2 301-312<br/>

http://publicationslist.org/meringer/refid5 2008-04-17T21:13:31Z

By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding (n...<br/><br/>Christoph Rücker, Markus Meringer, Adalbert Kerber (2005) <i>J Chem Inf Model</i> <i></i> <i></i> 45: 1 74-80<br/>

http://publicationslist.org/meringer/refid28 2009-02-13T15:41:55Z

A new software package MOLGEN-QSPR for the exploration of quantitative structure property relationships is introduced. Practical results obtained using this software are presented.<br/><br/>A Kerber, R Laue, M Meringer, C Rücker (2004) <i>MATCH Commun Math Comput Chem</i> 54: 1 187-204<br/>

http://publicationslist.org/meringer/refid6 2008-04-17T21:13:31Z

MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to pred...<br/><br/>Christoph Rücker, Markus Meringer, Adalbert Kerber (2004) <i>J Chem Inf Comput Sci</i> <i></i> <i></i> 44: 6 2070-2076<br/>

http://publicationslist.org/meringer/refid7 2008-04-18T10:32:11Z

The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar string. The mode of operation of MOLGEN-CID is detailed and visualized with examples.<br/><br/>J Braun, R Gugisch, A Kerber, R Laue, M Meringer, C Rücker (2004) <i>J Chem Inf Comput Sci</i> 44: 2 542-548<br/>

http://publicationslist.org/meringer/refid27 2009-02-14T00:20:25Z

In information processing, in combinatorial chemistry, in structure elucidation, and in several other fields of chemistry, the computer-aided generation of all structures (constitutional formulae) within a defined structure space has become increasingly important. In this brief review the mathematical foundations of the classical molecular model and thus of the generation process are outlined, and...<br/><br/>A Kerber, R Laue, M Meringer, C Rücker (2004) <i>J Comput Chem Jpn</i> 3: 3 85-96<br/>

http://publicationslist.org/meringer/refid15 2009-02-13T16:28:35Z

Mathematische Modelle bilden eine unentbehrliche Grundlage in nahezu allen Bereichen von Wissenschaft und Technik. Immer häufiger werden auch Problemstellungen der organischen Chemie durch mathematische Modellierung simuliert und gelöst.<br> Motivation ist dabei oft die Suche nach neuen Wirkstoffen und Materialien mit angestrebten biologisch-pharmazeutischen oder physiko-chemischen Eigenschafte...<br/><br/>M Meringer (2004) <br/>

http://publicationslist.org/meringer/refid29 2009-02-13T16:24:26Z

MOLGEN is a software package for the fast and redundancy free generation of structural formulae corresponding to prescribed data such as molecular formula, ring sizes, required or forbidden substructures, hydrogen distribution, hybridization etc. A particular version, MOLGEN-COMB, generates combinatorial libraries, starting from a given central molecule. The generation of a library corresponding t...<br/><br/>A Kerber, R Laue, M Meringer (2003) <i>MATCH Commun Math Comput Chem</i> 47: 169-172<br/>

http://publicationslist.org/meringer/refid8 2009-02-14T00:11:45Z

The limits of a recently proposed computer method for finding all distinct substructures of a chemical structure are systematically explored within comprehensive graph samples which serve as supersets of the graphs corresponding to saturated hydrocarbons, both acyclic (up to n = 20) and (poly)cyclic (up to n = 10). Several pairs of smallest graphs and compounds are identified that cannot be distin...<br/><br/>Christoph Rücker, Gerta Rücker, Markus Meringer (2002) <i>J Chem Inf Comput Sci</i> 42: 3 640-650<br/>

http://publicationslist.org/meringer/refid31 2009-03-10T10:44:05Z

Artificial neural networks are capable of predicting the C-13 chemical shifts of organic molecules nearly as fast as incremental methods while maintaining the accuracy of database methods. In this article, we apply a recently developed neural network (Meiler et. al., J. Chem. Inf. Comput. Sci. 2000, 40, 1169-1176), to the screening of large sets of molecules obtained by structure generators in the...<br/><br/>J Meiler, M Meringer (2002) <i>MATCH Commun Math Comput Chem</i> 45: 85-108<br/>

http://publicationslist.org/meringer/refid30 2009-02-13T15:47:26Z

Most graphs and most 4-graphs are nonplanar, whereas most compounds of Organic Chemistry are gt-planar. This potentially useful fundamental difference between graphs and compounds was empirically obtained by testing for gt-planarity representative graphs and all compounds in the Beilstein file. The Beilstein search did uncover compounds whose gt-nonplanarity was hitherto unknown. gt-Nonplanar pept...<br/><br/>C Rücker, M Meringer (2002) <i>MATCH Commun Math Comput Chem</i> 45: 153-172<br/>

http://publicationslist.org/meringer/refid25 2008-08-07T14:05:24Z

In den letzten Jahren sind in der Chemie ganz neue Methoden der Massensynthese1 entwickelt worden, die mittlerweile ins Zentrum des Interesses und der Diskussion gerückt sind. Sie werden u.a. im pharmazeutischen Bereich und in den Materialwissenschaften angewendet und unter der Überschrift kombinatorische Chemie zusammengefaßt. Es geht dabei um die durch Roboter unterstützte und gesteuerte Erz...<br/><br/>R Gugisch, A Kerber, R Laue, M Meringer, C Rücker (2002) <i>Spektrum 1/02, Universität Bayreuth, 64-67</i><br/>

http://publicationslist.org/meringer/refid24 2009-09-15T13:45:38Z

Most of the computer programs used for automatic spectra interpretation depend on large spectral databases. The experimental spectrum in question is compared with the entries of the database and the structures of the most similar spectra are given as possible solutions. This method has several limitations: (a) The quality of the database spectra restricts the performance; even good experimental sp...<br/><br/>A Kerber, R Laue, M Meringer, K Varmuza (2001) <i>Advances in Mass Spectrometry 15</i> 939-940<br/>

http://publicationslist.org/meringer/refid23 2009-02-13T15:57:31Z

We briefly describe a project devoted to the implementation of the software package MOLGEN-COMB for the simulation of combinatorial chemistry and the optimization of its experiments.<br/><br/>R Gugisch, A Kerber, R Laue, M Meringer, J Weidinger (2000) <i>MATCH Commun Math Comput Chem</i> 41: 189-203<br/>

http://publicationslist.org/meringer/refid20 2009-01-29T14:06:10Z

Some of the mathematical methods will be described which are implemented in the software package MOLCOMB that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do some screening according to geometric substructures.<br/><br/>T Grüner, A Kerber, R Laue, M Meringer (1999) <i>Scientific Computing in Chemical Engineering II</i> 74-81<br/>

http://publicationslist.org/meringer/refid19 2009-02-14T00:08:59Z

The construction of complete lists of regular graphs up to isomorphism is one of the oldest problems in constructive combinatorics. In this article an efficient algorithm to generate regular graphs with a given number of vertices and vertex degree is introduced. The method is based on orderly generation refined by criteria to avoid isomorphism checking and combined with a fast test for canonicity....<br/><br/>M Meringer (1999) <i>J Graph Theory</i> 30: 2 137-146<br/>

http://publicationslist.org/meringer/refid18 2008-04-18T11:58:51Z

T Grüner, A Kerber, R Laue, M Liepelt, M Meringer, K Varmuza, W Werther (1998) <i>MATCH Commun Math Comput Chem</i> 37: 163-177<br/>

http://publicationslist.org/meringer/refid22 2008-04-18T11:57:31Z

T Grüner, A Kerber, R Laue, M Meringer, K Varmuza, W Werther (1998) <i>MATCH Commun Math Comput Chem</i> 1998: 38 173-180<br/>

http://publicationslist.org/meringer/refid21 2008-04-18T11:57:00Z

T Grüner, A Kerber, R Laue, M Meringer (1998) <i>MATCH Commun Math Comput Chem</i> 37: 205-208<br/>

http://publicationslist.org/meringer/refid17 2008-04-21T08:22:23Z

In this note we give the smallest 4-regular 4-chromatic graphs with girth 5. There are exactly one on 21 vertices and one on 25 vertices.<br/><br/>G Brinkmann, M Meringer (1997) <i>Graph Theory Notes of New York</i> XXXII: 40-41<br/>

http://publicationslist.org/meringer/refid14 2008-04-21T08:33:10Z

The generation of discrete structures up to isomorphism is interesting as well for theoretical as for practical purposes. Mathematicians want to look at and analyse structures and for example chemical industry uses mathematical generators of isomers for structure elucidation. The example chosen in this paper for explaining general generation methods is a relatively far reaching and fast graph gene...<br/><br/>T Grüner, R Laue, M Meringer (1997) <i>Groups and Computation II, DIMACS Series in Discrete Mathematics and Theoretical Computer Science, Vol 28</i> 113-122<br/>

http://publicationslist.org/meringer/refid16 2009-01-29T15:46:28Z

Die Erzeugung vollständiger Listen nichtisomorpher regulärer Graphen gehört zu den ältesten Problemen der konstruktiven Kombinatorik. Bereits gegen Ende des letzten Jahrhunderts wurden Versuche unternommen, vollständige Listen 3-regulärer Graphen zu gegebener Knotenzahl aufzustellen. So gelang es Jan de Vries im Jahre 1889 alle 3-regulären Graphen mit 10 Knoten anzugeben. Mit der Entwicklun...<br/><br/>M Meringer (1996) <br/>