Computational methods for small molecule identification
暂无分享,去创建一个
[1] Emma L. Schymanski,et al. Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go? , 2017, Environmental science & technology.
[2] Oliver Fiehn,et al. Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm , 2006, BMC Bioinformatics.
[3] Shuzhao Li,et al. Computational Metabolomics: A Framework for the Million Metabolome , 2022 .
[4] Pieter C Dorrestein,et al. Illuminating the dark matter in metabolomics , 2015, Proceedings of the National Academy of Sciences.
[5] Juho Rousu,et al. SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information , 2019, Nature Methods.
[6] Juho Rousu,et al. Critical Assessment of Small Molecule Identification 2016: automated methods , 2017, Journal of Cheminformatics.
[7] Sebastian Böcker,et al. Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints , 2018, Bioinform..
[8] John Platt,et al. Probabilistic Outputs for Support vector Machines and Comparisons to Regularized Likelihood Methods , 1999 .
[9] Sebastian Böcker,et al. Heuristic algorithms for the Maximum Colorful Subtree problem , 2018, WABI.
[10] C. Supuran,et al. Rethinking the Combination of Proton Exchanger Inhibitors in Cancer Therapy , 2017, Metabolites.
[11] Jian Ji,et al. Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics , 2018, Metabolites.
[12] Florian Rasche,et al. Computing fragmentation trees from tandem mass spectrometry data. , 2011, Analytical chemistry.
[13] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[14] Emma L. Schymanski,et al. Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects , 2016 .
[15] Markus Chimani,et al. Speedy Colorful Subtrees , 2015, COCOON.
[16] Gang Fu,et al. PubChem Substance and Compound databases , 2015, Nucleic Acids Res..
[17] Sebastian Böcker,et al. Fragmentation trees reloaded , 2014, Journal of Cheminformatics.
[18] Mehryar Mohri,et al. Algorithms for Learning Kernels Based on Centered Alignment , 2012, J. Mach. Learn. Res..
[19] David Rogers,et al. Extended-Connectivity Fingerprints , 2010, J. Chem. Inf. Model..
[20] L Mark Hall,et al. Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics. , 2018, Analytical chemistry.
[21] Juho Rousu,et al. Metabolite identification through multiple kernel learning on fragmentation trees , 2014, Bioinform..
[22] Kristian Fog Nielsen,et al. Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking , 2016, Nature Biotechnology.
[23] Jordan L. Boyd-Graber,et al. Dirichlet Mixtures, the Dirichlet Process, and the Structure of Protein Space , 2013, J. Comput. Biol..
[24] P. Cochat,et al. Et al , 2008, Archives de pediatrie : organe officiel de la Societe francaise de pediatrie.
[25] M. Hirai,et al. MassBank: a public repository for sharing mass spectral data for life sciences. , 2010, Journal of mass spectrometry : JMS.
[26] Xin Lu,et al. Nontargeted screening of chemical contaminants and illegal additives in food based on liquid chromatography–high resolution mass spectrometry , 2017 .
[27] Thomas Zichner,et al. Identifying the unknowns by aligning fragmentation trees. , 2012, Analytical chemistry.
[28] Juho Rousu,et al. Metabolite identification and molecular fingerprint prediction through machine learning , 2012, Bioinform..
[29] S. Nielsen,et al. Pituitary Gonadotropins, Prolactin and Growth Hormone Differentially Regulate AQP1 Expression in the Porcine Ovarian Follicular Cells , 2017, International journal of molecular sciences.
[30] S. Böcker,et al. Searching molecular structure databases with tandem mass spectra using CSI:FingerID , 2015, Proceedings of the National Academy of Sciences of the United States of America.
[31] D. Scott,et al. Optimization and testing of mass spectral library search algorithms for compound identification , 1994, Journal of the American Society for Mass Spectrometry.
[32] Florian Rasche,et al. Finding Maximum Colorful Subtrees in Practice , 2012, RECOMB.
[33] F. Ausubel. Metabolomics , 2012, Nature Biotechnology.
[34] Christoph Steinbeck,et al. Current Challenges in Plant Eco-Metabolomics , 2018, International journal of molecular sciences.
[35] Florian Rasche,et al. Towards de novo identification of metabolites by analyzing tandem mass spectra , 2008, ECCB.
[36] Juho Rousu,et al. Soft Kernel Target Alignment for Two-Stage Multiple Kernel Learning , 2016, DS.