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2011, Introduction to Cheminformatics : data management, manipulation and properties
Web Resource
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2007, Volume 47, Issue 6, pp. 2345 - 2357
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 12/2017, Volume 375, Issue 2109, pp. 20160344 - 20160344
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 17540 - 11
The reverse tricarboxylic acid (rTCA) cycle has been explored from various standpoints as an idealized primordial metabolic cycle. Its simplicity and apparent... 
ORIGIN | EVOLUTION | SMALL MOLECULES | MOLGEN | KREBS CYCLE | IN-SILICO | MULTIDISCIPLINARY SCIENCES | CITRIC-ACID | GLYOXYLATE | AUTOTROPHIC CARBON FIXATION | UNIVERSE | Tricarboxylic acid cycle | Exploration | Databases | Computer applications | Organic compounds | Intermediates
Journal Article
Analytical Chemistry, ISSN 0003-2700, 02/2011, Volume 83, Issue 3, pp. 903 - 912
The identification of unknown compounds based on GC/EI-MS spectrum and structure generation techniques has been improved by combining a number of strategies... 
CHEMISTRY, ANALYTICAL | KOVATS | MASS-SPECTRA | ORGANIC-COMPOUNDS | EFFECT-DIRECTED ANALYSIS | STRUCTURE ELUCIDATION | SPECTROMETRY | CLASSIFIERS | Gas chromatography | Mass spectrometry | Methods | Analytical chemistry | Molecular structure | Chemical compounds | Physical properties | Classification
Journal Article
Analytical Chemistry, ISSN 0003-2700, 05/2009, Volume 81, Issue 9, pp. 3608 - 3617
Three programs were assessed for their ability to predict mass spectral fragmentation patterns for all constitutional isomers of an experimental low-resolution... 
STRUCTURE GENERATION | CHEMISTRY, ANALYTICAL | MOLGEN | IDENTIFICATION | STRUCTURE ELUCIDATION | CLASSIFIERS | Research | Properties | Spectra (Spectroscopy) | Mass spectrometry | Isomerism | Methods | Analytical chemistry | Experiments | Data bases | Electrons
Journal Article
FARADAY DISCUSSIONS, ISSN 1359-6640, 8/2019, Volume 218, pp. 9 - 28
Understanding complex (bio/geo)systems is a pivotal challenge in modern sciences that fuels a constant development of modern analytical technology, finding... 
MOLECULAR CHARACTERIZATION | CHEMISTRY, PHYSICAL | CHEMODIVERSITY | DISSOLVED ORGANIC-MATTER | RESOLUTION MASS-SPECTROMETRY | FIELD NMR-SPECTROSCOPY | SPECTRA | TOOLS | LIFE | Organic chemistry | Systems analysis | Mathematical analysis | Technology assessment | Complexity | Index Medicus
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2015, Volume 5, Issue 1, pp. 9414 - 9414
Using novel advances in computational chemistry, we demonstrate that the set of 20 genetically encoded amino acids, used nearly universally to construct all... 
ORIGIN | QSPR | CODE | COST | MULTIDISCIPLINARY SCIENCES | METABOLIC CLOSURE | SOFTWARE PACKAGE | Amino Acids - chemistry | Codon | Amino Acids - genetics | Adaptation, Biological - genetics | Selection, Genetic | Genetic code | Chemistry | Computer applications | Amino acids | Molecular weight | Physicochemical properties | Natural selection | Index Medicus
Journal Article
EPJ Web of Conferences, ISSN 2101-6275, 04/2018, Volume 176, p. 2010
The first wind lidar in space ALADIN will be deployed on ESA´s Aeolus mission. In order to assess the performance of ALADIN and to optimize the wind retrieval... 
Retrieval | Algorithms | Error analysis | Sensitivity analysis | Computer simulation | Lidar | Error detection | Parameter sensitivity
Conference Proceeding
Metabolites, ISSN 2218-1989, 05/2013, Volume 3, Issue 2, pp. 440 - 462
This paper details the MOLGEN entries for the 2012 CASMI contest for small molecule identification to demonstrate structure elucidation using structure... 
Small molecule identification | Structure generation | MOLGEN | MOLGEN-MS/MS | MOLGEN-MS | Mass spectrometry | Structure elucidation | CASMI | structure generation | MOLGEN–MS/MS | small molecule identification | mass spectrometry | structure elucidation | MOLGEN–MS
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2013, Volume 53, Issue 11, p. 2851
  α-Amino acids are fundamental to biochemistry as the monomeric building blocks with which cells construct proteins according to genetic instructions.... 
Proteins | Molecules | Amino acids | Biochemistry | Software | Graph theory | Combinatorics
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2013, Volume 53, Issue 11, pp. 2851 - 2862
Journal Article
Journal of Graph Theory, ISSN 0364-9024, 02/1999, Volume 30, Issue 2, pp. 137 - 146
The construction of complete lists of regular graphs up to isomorphism is one of the oldest problems in constructive combinatorics. In this article an... 
cage | regular graph | isomorphism problem | orderly generation | Orderly generation | Isomorphism problem | Cage | Regular graph | MATHEMATICS
Journal Article
Journal of Mathematical Analysis and Applications, ISSN 0022-247X, 04/2011, Volume 376, Issue 2, pp. 588 - 601
Positively homogeneous functions are applied to describe absorption and scattering processes within the framework of atmospheric radiative transfer theory.... 
Direction space | Radiative transfer | Solid angle integration | Positively homogeneous functions | Reality space | MATHEMATICS | MATHEMATICS, APPLIED
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2007, Volume 47, Issue 3, pp. 805 - 817
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates... 
LIBRARIES | SPECTRUM SIMULATION SYSTEM | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | MASS-SPECTRA | CHEMISTRY | COMPUTER SCIENCE, INFORMATION SYSTEMS | GENERATION | PRINCIPLE | MOLGEN-QSPR | CHEMISTRY, MULTIDISCIPLINARY | BOILING POINTS | Organic chemistry | Graphs | Organic chemicals | Theory
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2005, Volume 45, Issue 1, pp. 74 - 80
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... 
NEURAL NETWORKS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | HYDROFLUOROCARBONS | STRUCTURE-PROPERTY RELATIONSHIP | ORGANIC-COMPOUNDS | C-1-C-4 | COMPUTER SCIENCE, INFORMATION SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | FLUORIDES | Hydrocarbons | Computer based modeling | Software
Journal Article
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