Dateien nach "Report" hochladen

Report/refs.bib

@@ -10,7 +10,7 @@
 	type = {journal Article}
 }
 @article{DFTORCA,
-	author = {Neese, Frank and Wennmohs, Frank and Becker, Ute and Riplinger, Christoph},
+	author = {Neese, F. and Wennmohs, F. and Becker, U. and Riplinger, C.},
 	title = {The ORCA quantum chemistry program package},
 	journal = {The Journal of Chemical Physics},
 	volume = {152},
@@ -27,7 +27,7 @@
 
 @book{bender2006foundations,
 	title={Foundations of Combinatorics with Applications},
-	author={Bender, Edward A. and Williamson, S. Gill},
+	author={Bender, E. A. and Williamson, S. G.},
 	year={2006},
 	publisher={Dover Publications},
 	address={Mineola, NY},
@@ -39,7 +39,7 @@
 @book{Graphtheory,
 	title = {Graphentheorie : eine anwendungsorientierte Einführung},
 	series = {Mathematik-Studienhilfen},
-	author = {Tittmann, Peter},
+	author = {Tittmann, P.},
 	address = {München},
 	publisher = {Hanser},
 	year = {2019},
@@ -48,7 +48,7 @@
 	url = {https://www.hanser-elibrary.com/doi/book/10.3139/9783446465039},
 }
 @article{andersenhyperflow,
-	author = {Andersen, Jakob L. and Flamm, Christoph and Merkle, Daniel and Stadler, Peter F.},
+	author = {Andersen, J. L. and Flamm, C. and Merkle, D. and Stadler, P. F.},
 	title = {Chemical Transformation Motifs—Modelling Pathways as Integer Hyperflows},
 	year = {2019},
 	issue_date = {March-April 2019},
@@ -66,7 +66,7 @@
 	numpages = {14}
 }
 @book{ocwiley,
-	author    = {K. Peter, C. Vollhardt, Neil E. Schore},
+	author    = {Peter, K. and Vollhardt, C.  and Schore, N. E. },
 	title     = {Organische Chemie},
 	publisher = {Wiley-VCH},
 	year      = {2020},
@@ -74,7 +74,7 @@
 }
 @phdthesis{andersenphd,
 	title        = {Analysis of Generative Chemistries},
-	author       = {    Jakob Lykke Andersen },
+	author       = {Andersen, J. L.  },
 	year         = 2015,
 	month        = {September},
 	address      = {Leipzig, DE},
@@ -84,12 +84,12 @@
 }
 @book{equilibrium,
 	title={Principles of organic synthesis},
-	author={Norman, Richard OC},
+	author={Norman, R. OC},
 	year={2017},
 	publisher={Routledge}
 }
 @article{lewisrep,
-	author = {Packer, John E. and Woodgate, Sheila D.},
+	author = {Packer, J. E. and Woodgate, S. D.},
 	title = {Lewis structures, formal charge, and oxidation numbers: A more user-friendly approach},
 	journal = {Journal of Chemical Education},
 	volume = {68},
@@ -104,7 +104,7 @@
 	eprint = {https://pubs.acs.org/jceda8/article-pdf/68/6/456/416109/ed068p456.pdf},
 }
 @article{hypergraphpath,
-	author = {Krieger, Spencer and Kececioglu, John},
+	author = {Krieger, S. and Kececioglu, J.},
 	title ={Shortest Hyperpaths in Directed Hypergraphs for Reaction Pathway Inference},
 	
 	journal = {Journal of Computational Biology},
@@ -132,7 +132,7 @@
 	abstract = { Signaling and metabolic pathways, which consist of chains of reactions that produce target molecules from source compounds, are cornerstones of cellular biology. Properly modeling the reaction networks that represent such pathways requires directed hypergraphs, where each molecule or compound maps to a vertex, and each reaction maps to a hyperedge directed from its set of input reactants to its set of output products. Inferring the most likely series of reactions that produces a given set of targets from a given set of sources, where for each reaction its reactants are produced by prior reactions in the series, corresponds to finding a shortest hyperpath in a directed hypergraph, which is NP-complete.We give the first exact algorithm for general shortest hyperpaths that can find provably optimal solutions for large, real-world, reaction networks. In particular, we derive a novel graph-theoretic characterization of hyperpaths, which we leverage in a new integer linear programming formulation of shortest hyperpaths that for the first time handles cycles, and develop a cutting-plane algorithm that can solve this integer linear program to optimality in practice. Through comprehensive experiments over all of the thousands of instances from the standard Reactome and NCI-PID reaction databases, we demonstrate that our cutting-plane algorithm quickly finds an optimal hyperpath—inferring the most likely pathway—with a median running time of under 10 seconds, and a maximum time of less than 30 minutes, even on instances with thousands of reactions. We also explore for the first time how well hyperpaths infer true pathways, and show that shortest hyperpaths accurately recover known pathways, typically with very high precision and recall.Source code implementing our cutting-plane algorithm for shortest hyperpaths is available free for research use in a new tool called Mmunin. }
 }
 @ARTICLE{chordlesscycle,
-	author = {{Silva Dias}, Elis{\^a}ngela and {Castonguay}, Diane and {Longo}, Humberto and {Abdala Rfaei Jradi}, Walid},
+	author = {{Silva Dias}, E. and {Castonguay}, D. and {Longo}, H. and {Abdala Rfaei Jradi}, W.},
 	title = "{Efficient Enumeration of Chordless Cycles}",
 	journal = {arXiv e-prints},
 	keywords = {Computer Science - Data Structures and Algorithms, Computer Science - Discrete Mathematics},
@@ -148,7 +148,7 @@
 	adsnote = {Provided by the SAO/NASA Astrophysics Data System}
 }
 @inbook{ilp,
-	author = {Chen, Der-San and Batson, Robert G. and Dang, Yu},
+	author = {Chen, D.-S. and Batson, R. G. and Dang, Y.},
 	publisher = {John Wiley and Sons, Ltd},
 	isbn = {9781118166000},
 	title = {Linear Programming—Fundamentals},
@@ -160,7 +160,7 @@
 	keywords = {traveling salesman problem, Hamiltonian paths, machine sequencing problems, vehicle Routing, genome sequencing},
 }
 @article{petrinets,
-	author = {Peterson, James L.},
+	author = {Peterson, J. L.},
 	title = {Petri Nets},
 	year = {1977},
 	issue_date = {Sept. 1977},
@@ -177,7 +177,7 @@
 	numpages = {30}
 }
 @phdthesis{petri1962kommunikation,
-	author       = {Petri, Carl Adam},
+	author       = {Petri, C. A.},
 	title        = {Kommunikation mit Automaten},
 	school       = {Technische Universit{"a}t Darmstadt},
 	year         = {1962},
@@ -199,7 +199,7 @@
 }
 @misc{mod,
 	title={A Software Package for Chemically Inspired Graph Transformation}, 
-	author={Jakob L. Andersen and Christoph Flamm and Daniel Merkle and Peter F. Stadler},
+	author={J. L. Andersen and C. Flamm and D. Merkle and P. F. Stadler},
 	year={2016},
 	eprint={1603.02481},
 	archivePrefix={arXiv},
@@ -236,7 +236,7 @@
 	the field of computational networks.},
 	added-at = {2008-09-24T13:11:32.000+0200},
 	address = {Pasadena, CA USA},
-	author = {Hagberg, Aric A. and Schult, Daniel A. and Swart, Pieter J.},
+	author = {Hagberg, A. A. and Schult, D. A. and Swart, P. J.},
 	biburl = {https://www.bibsonomy.org/bibtex/272096c6553d7057409fe78ca698eb332/mschuber},
 	booktitle = {Proceedings of the 7th Python in Science Conference},
 	editor = {Varoquaux, Ga\"el and Vaught, Travis and Millman, Jarrod},
@@ -251,7 +251,7 @@
 }
 @article{rdkit,
 	added-at = {2017-04-11T06:11:47.000+0200},
-	author = {Landrum, Greg},
+	author = {Landrum, G.},
 	biburl = {https://www.bibsonomy.org/bibtex/28d01fceeccd6bf2486e47d7c4207b108/salotz},
 	description = {Release 2016_09_4 (Q3 2016) Release · rdkit/rdkit},
 	interhash = {ee9a4ddeff3121aa622cf35709fa6e21},
@@ -263,12 +263,12 @@
 	year = 2016
 }
 @article{avogadro,
-	author={Hanwell, Marcus D.
-	and Curtis, Donald E.
-	and Lonie, David C.
-	and Vandermeersch, Tim
-	and Zurek, Eva
-	and Hutchison, Geoffrey R.},
+	author={Hanwell, M. D.
+	and Curtis, D. E.
+	and Lonie, D. C.
+	and Vandermeersch, T.
+	and Zurek, E.
+	and Hutchison, G. R.},
 	title={Avogadro: an advanced semantic chemical editor, visualization, and analysis platform},
 	journal={Journal of Cheminformatics},
 	year={2012},
@@ -292,7 +292,7 @@
 	issn = {0169-7439},
 	doi = {https://doi.org/10.1016/j.chemolab.2005.10.002},
 	url = {https://www.sciencedirect.com/science/article/pii/S0169743905001620},
-	author = {Lorant Bodis and Alfred Ross and Ernö Pretsch},
+	author = {L. Bodis and A. Ross and E. Pretsch},
 	keywords = {Spectra comparison, NMR spectra, Quality control},
 	abstract = {A new method is described for calculating the similarity degree of two spectra. Its performance is optimized with similar, computer-generated 1H NMR spectra. The method is compared with a recently proposed local cross-correlation method. Using a test set, its power to discriminate between related and unrelated 1H NMR spectra is better than with the cross-correlation method. Better results are also obtained when comparing measured spectra of a database with the corresponding estimated ones or with estimated spectra of randomly assigned structures. Although, so far, it has only been tested with 1H NMR spectra, due to the generality of the approach, the novel procedure can be applied to comparing other spectra or patterns as well.}
 }
@@ -303,7 +303,7 @@
 	url = {https://www.gurobi.com}
 }
 @Article{caffeinesynth,
-	AUTHOR = {Lin, Zhipeng and Wei, Jian and Hu, Yongqiang and Pi, Dujuan and Jiang, Mingguo and Lang, Tao},
+	AUTHOR = {Lin, Z. and Wei, J. and Hu, Y. and Pi, D. and Jiang, M. and Lang, T.},
 	TITLE = {Caffeine Synthesis and Its Mechanism and Application by Microbial Degradation, A Review},
 	JOURNAL = {Foods},
 	VOLUME = {12},
@@ -317,7 +317,7 @@
 	DOI = {10.3390/foods12142721}
 }
 @Article{vanillinesynth,
-	AUTHOR = {Tazon, Arnold William and Awwad, Fatima and Meddeb-Mouelhi, Fatma and Desgagné-Penix, Isabel},
+	AUTHOR = {Tazon, A. W. and Awwad, F. and Meddeb-Mouelhi, F. and Desgagné-Penix, I.},
 	TITLE = {Biotechnological Advances in Vanillin Production: From Natural Vanilla to Metabolic Engineering Platforms},
 	JOURNAL = {BioChem},
 	VOLUME = {4},
@@ -330,7 +330,7 @@
 	DOI = {10.3390/biochem4040017}
 }
 @article{xanthinnmr,
-	author = {Benoit, Robert L. and Fréchette, Monique},
+	author = {Benoit, R. L. and Fréchette, M.},
 	title = {Protonation of hypoxanthine, guanine, xanthine, and caffeine},
 	journal = {Canadian Journal of Chemistry},
 	volume = {63},
@@ -348,7 +348,7 @@
 	abstract = { The protonation equilibria of three hydroxypurines, hypoxanthine, guanine, and xanthine, and of related caffeine have been studied by 1H and 13C nmr and uv spectroscopies in aqueous sulfuric or perchloric acids. The results have been interpreted on the basis of the excess acidity method. The values and the protonation sites are discussed and comparisons are made with results of recent theoretical calculations. }
 }
 @article{manyxanthinesnmr,
-	author = {Mueller, Christa E. and Shi, Dan and Manning, Malcolm, Jr. and Daly, John W.},
+	author = {Mueller, C. E. and Shi, D. and Manning, M., Jr. and Daly, J. W.},
 	title = {Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationships at adenosine receptors},
 	journal = {Journal of Medicinal Chemistry},
 	volume = {36},
@@ -362,7 +362,7 @@
 	eprint = {https://pubs.acs.org/jmcmar/article-pdf/36/22/3341/7236147/jm00074a015.pdf},
 }
 @article{7xanthinnmr,
-	author = {Jayantha, Bhagya and Zhang, Shuyuan and Summers, Ryan M. and Mendis, Gamini P. and Jayakody, Lahiru N.},
+	author = {Jayantha, B. and Zhang, S. and Summers, R. M. and Mendis, G. P. and Jayakody, L. N.},
 	title = {Engineered Pseudomonas putida monoculture system for green synthesis of 7-methylxanthine},
 	journal = {Green Chemistry},
 	volume = {27},
@@ -377,7 +377,7 @@
 	eprint = {https://pubs.rsc.org/gc/article-pdf/27/37/11365/10400487/d5gc02883c.pdf},
 }
 @article{theobrominnoMenmr,
-	author = {Bouzková, Kateřina and Babinský, Martin and Novosadová, Lucie and Marek, Radek},
+	author = {Bouzková, K. and Babinský, M. and Novosadová, L. and Marek, R.},
 	title = {Intermolecular Interactions in Crystalline Theobromine
 	as Reflected in Electron Deformation Density and 13C NMR
 	Chemical Shift Tensors},
@@ -426,7 +426,7 @@
 	eprint = {https://pubs.acs.org/jctcce/article-pdf/9/6/2629/8808212/ct400209b.pdf},
 }
 @article{theobrominnmr,
-	author = {Thevis, Mario and Opfermann, Georg and Krug, Oliver and Schänzer, Wilhelm},
+	author = {Thevis, M. and Opfermann, G. and Krug, O. and Schänzer, W.},
 	title = {Electrospray ionization mass spectrometric characterization and quantitation of xanthine derivatives using isotopically labelled analogues: an application for equine doping control analysis},
 	journal = {Rapid Communications in Mass Spectrometry},
 	volume = {18},
@@ -448,12 +448,12 @@
 	issn = {1386-1425},
 	doi = {https://doi.org/10.1016/S1386-1425(00)00401-7},
 	url = {https://www.sciencedirect.com/science/article/pii/S1386142500004017},
-	author = {Kazuhiko Hanai and Akio Kuwae and Takatomo Takai and Hitoshi Senda and Ko-Ki Kunimoto},
+	author = {K. Hanai and A. Kuwae and T. Takai and H. Senda and K.-K. Kunimoto},
 	keywords = {-Cinnamic acid, -Cinnamic acid, Polymorphism, IR/Raman spectra, NMR spectra},
 	abstract = {The IR and Raman spectra of the two polymorphic forms (58°- and 68°-forms) of cis-cinnamic acid were measured, and the spectral differences discussed on the basis of the crystal structures of the two forms. The IR bands related to the COOH group differ in the frequencies and band shape, reflecting differences in the hydrogen bonding between the two modifications. These spectra were compared with those of trans-cinnamic acid. The IR, Raman, and NMR spectra of the isotopic compounds, including the deuterated and 13C analogs of the cis and trans acids, were also recorded in the solid state and in solution to confirm the spectral assignments.}
 }
 @article{mcoumnmr,
-	author = {Nakazawa, Takahiro and Ohsawa, Keisuke},
+	author = {Nakazawa, T. and Ohsawa, K.},
 	title = {Metabolism of Rosmarinic Acid in Rats},
 	journal = {Journal of Natural Products},
 	volume = {61},
@@ -475,7 +475,7 @@
 	eprint = {https://pubs.acs.org/jnprdf/article-pdf/61/8/993/13045095/np980072s.pdf},
 }
 @article{pcoumnmr,
-	author = {Świsłocka, Renata and Kowczyk-Sadowy, Małgorzata and Kalinowska, Monika and Lewandowski, Włodzimierz},
+	author = {Świsłocka, R. and Kowczyk-Sadowy, M. and Kalinowska, M. and Lewandowski, W.},
 	title = {Spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR) and theoretical studies of p-coumaric acid and alkali metal p-coumarates},
 	journal = {Journal of Spectroscopy},
 	volume = {27},
@@ -489,7 +489,7 @@
 	year = {2012}
 }
 @article{aldhnmr,
-	author = {Kuan, Fu-Hua and Inoue, Yoshio and Chûjô, Riichiro},
+	author = {Kuan, F.-H. and Inoue, Y. and Chûjô, R.},
 	title = {Structure and molecular dynamics of solid-state inclusion complexes of cyclodextrin and permethylated cyclodextrin with benzaldehyde studied by high-resolution CP/MAS13C NMR},
 	journal = {Journal of inclusion phenomena},
 	volume = {4},
@@ -501,7 +501,7 @@
 	year = {1986}
 }
 @Article{caffacdnmr,
-	AUTHOR = {Yu, Jiahui and Xie, Jingchen and Sun, Miao and Xiong, Suhui and Xu, Chunfang and Zhang, Zhimin and Li, Minjie and Li, Chun and Lin, Limei},
+	AUTHOR = {Yu, J. and Xie, J. and Sun, M. and Xiong, S. and Xu, Ch. and Zhang, Z. and Li, M. and Li, C. and Lin, L.},
 	TITLE = {Plant-Derived Caffeic Acid and Its Derivatives: An Overview of Their NMR Data and Biosynthetic Pathways},
 	JOURNAL = {Molecules},
 	VOLUME = {29},
@@ -529,7 +529,7 @@
 	year = {2006}
 }
 @article{phydaldhnmr,
-	author = {Jha, Anjali and  Kumar, B.Rajesh  and Kumar Ch, RaviShankar},
+	author = {Jha, A. and  Kumar, B.R.  and Kumar Ch, R.},
 	title = {Synthesized Novel Schiff Base of 4-Hydroxybenzaldehyde with Anilines for Optoelectronic
 	Applications},
 	journal = {SSRN Preprint Server},
@@ -540,7 +540,7 @@
 	year = {2024}
 }
 @article{mphydaldhnmr,
-	author = {Nova Syafni and Deddi Putra and Dayar Arbain},
+	author = {N. Syafni and D. Putra and D. Arbain},
 	title = {3,4-DIHYDROXYBENZOIC ACID AND 3,4-DIHYDROXYBENZALDEHYDE FROM THE FERN  Trichomanes chinense  L.; ISOLATION, ANTIMICROBIAL AND ANTIOXIDANT PROPERTIES},
 	journal = {Indonesian Journal of Chemistry},
 	volume = {12},
@@ -552,7 +552,7 @@
 	url = {https://journal.ugm.ac.id/ijc/article/view/21342}
 }
 @article{heavyateff1,
-	author = {Lodewyk, Michael W. and Siebert, Matthew R. and Tantillo, Dean J.},
+	author = {Lodewyk, M. W. and Siebert, M. R. and Tantillo, D. J.},
 	title = {Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry},
 	journal = {Chemical Reviews},
 	volume = {112},
@@ -566,7 +566,7 @@
 	eprint = {https://pubs.acs.org/chreay/article-pdf/112/3/1839/8644981/cr200106v.pdf},
 }
 @article{heavyatef2,
-	author = {Jonas, Eric and Kuhn, Stefan and Schlörer, Nils},
+	author = {Jonas, E. and Kuhn, S. and Schlörer, N.},
 	title = {Prediction of chemical shift in NMR: A review},
 	journal = {Magnetic Resonance in Chemistry},
 	volume = {60},
@@ -580,7 +580,7 @@
 	year = {2022}
 }
 @article{nmrbinsize,
-	author = {Schripsema, Jan},
+	author = {Schripsema, J.},
 	title = {Similarity and differential NMR spectroscopy in metabolomics: application to the analysis of vegetable oils with 1H and 13C NMR},
 	journal = {Metabolomics},
 	volume = {15},
@@ -591,7 +591,7 @@
 	year = {2019}
 }
 @article{olefinmetathese,
-	author = {Connon, Stephen J. and Blechert, Siegfried},
+	author = {Connon, S. J. and Blechert, S.},
 	title = {Recent Developments in Olefin Cross-Metathesis},
 	journal = {Angewandte Chemie International Edition},
 	volume = {42},
@@ -605,7 +605,7 @@
 	year = {2003}
 }
 @article{dielsalder,
-	author = {Sauer, Jürgen and Wiest, Hubert and Mielert, Albrecht},
+	author = {Sauer, J. and Wiest, H. and Mielert, A.},
 	title = {Eine Studie der DIELS-ALDER-Reaktion, I. Die Reaktivität von Dienophilen gegenüber Cyclopentadien und 9.10-Dimethyl-anthracen},
 	journal = {Chemische Berichte},
 	volume = {97},
@@ -618,7 +618,7 @@
 	year = {1964}
 }
 @article{ringstrain,
-	author = {Wiberg, Kenneth B.},
+	author = {Wiberg, K. B.},
 	title = {The Concept of Strain in Organic Chemistry},
 	journal = {Angewandte Chemie International Edition in English},
 	volume = {25},
@@ -640,12 +640,12 @@
 	issn = {0098-1354},
 	doi = {https://doi.org/10.1016/j.compchemeng.2016.04.019},
 	url = {https://www.sciencedirect.com/science/article/pii/S0098135416301156},
-	author = {Willis, Mark J.  and von Stosch, Moritz },
+	author = {Willis, M. J.  and von Stosch, M. },
 	keywords = {Chemical reaction network, Structural optimization, Kinetic fitting, Mixed-integer-linear programming},
 	abstract = {The manual determination of chemical reaction networks (CRN) and reaction rate equations is cumbersome and becomes workload prohibitive for large systems. In this paper, a framework is developed that allows an almost entirely automated recovery of sets of reactions comprising a CRN using experimental data. A global CRN structure is used describing all feasible chemical reactions between chemical species, i.e. a superstructure. Network search within this superstructure using mixed integer linear programming (MILP) is designed to promote sparse connectivity and can integrate known structural properties using linear constraints. The identification procedure is successfully demonstrated using simulated noisy data for linear CRNs comprising two to seven species (modelling networks that can comprise up to forty two reactions) and for batch operation of the nonlinear Van de Vusse reaction. A further case study using real experimental data from a biodiesel reaction is also provided.}
 }
 @article{nmrsimml,
-	author = {Rowlands, J. Benji and Jonsson, Lina and Goodman, Jonathan M. and Howe, Peter W. A. and Czechtizky, Werngard and Leek, Tomas and Lewis, Richard J.},
+	author = {Rowlands, J. B. and Jonsson, L. and Goodman, J. M. and Howe, P. W. A. and Czechtizky, W. and Leek, T. and Lewis, R. J.},
 	title = {Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy},
 	journal = {Chemical Science},
 	volume = {16},
@@ -668,7 +668,7 @@
 	issn = {0165-9936},
 	doi = {https://doi.org/10.1016/j.trac.2012.02.007},
 	url = {https://www.sciencedirect.com/science/article/pii/S0165993612000702},
-	author = {Santosh Kumar Bharti and Raja Roy},
+	author = {S. K. Bharti and R. Roy},
 	keywords = {Calibration-curve method, Electronic referencing, Metabolomics, NMR spectroscopy, Nuclear magnetic resonance (NMR), Pharmaceutical analysis, Quantitative NMR (qNMR), Referencing technique, Standard-addition method, Validation},
 	abstract = {This review illustrates the need to use nuclear magnetic resonance (NMR) spectroscopy for the quantitative analysis of small molecules in their crude forms and in mixtures. We provide the basic concepts of quantitative NMR (qNMR), a brief description of important acquisition and processing parameters responsible for obtaining high-quality, reproducible NMR spectra in order to maximize accuracy, and the latest referencing techniques used for quantitative analysis. We also describe methods that are used for quantitative analysis including calibration-curve and standard-addition methods. Further, we briefly address validation of qNMR spectroscopy and its major applications in various scientific disciplines.}
 }