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enllacos_rmn [2021/08/26 10:04]
miquel [Predicció de propietats químiques] 		enllacos_rmn [2021/09/16 12:49] (current)
miquel [Solvents residuals]
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   * [[http://nmrwiki.org/ | NMR Wiki,]] is an open non-profit online NMR project (started on Nov 8th 2007). The goal of this site is to provide a collaborative informational resource to Spectroscopists, Chemists, Biologists and others using magnetic resonance techniques.   * [[http://nmrwiki.org/ | NMR Wiki,]] is an open non-profit online NMR project (started on Nov 8th 2007). The goal of this site is to provide a collaborative informational resource to Spectroscopists, Chemists, Biologists and others using magnetic resonance techniques.
 +  * [[http://www.validnmr.com/w/index.php?title=Main_Page | validNMR Wiki.]] A place to share your knowledge to benefit our NMR community. Includes:
 +    * Best Practices
 +    * Chemometrics (Portal Chair: Yulia Monakhova)
 +    * Nomenclature (Portal Chair: John Warren)
 +    * Quantitative NMR (Portal Chair: Elina Zailer)
 +      * 1H High-Precision Quantification
 +    * Reference Material and Data (Portal Co-chairs: Michael Maiwald and Kevin Millis)
   * [[http://sermn.uab.cat/wiki | SeRMN wiki,]] el **nostre** wiki 8-)  per tot allò que afecta al funcionament del SeRMN.   * [[http://sermn.uab.cat/wiki | SeRMN wiki,]] el **nostre** wiki 8-)  per tot allò que afecta al funcionament del SeRMN.
  
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 ==== Solvents residuals ==== ==== Solvents residuals ====
  
-  * [[http://tigger.uic.edu/~gfp/qnmr/content/solvents/solvent.html | The Solvent Chemical Shift Finder.]] The solvent chemical shift finder is an experimental database of over 100 different solvents and reagents which might appear in an NMR spectrum. For further details consult the references, +=== Websites === 
-    * I. C. Jones, G. J. Sharman, J. Pidgeon. Spectral Assignments and Reference Data. 1-H and 13-C NMR data to aid the identification and quantification of residual solvents by NMR spectroscopy  [[http://dx.doi.org/10.1002/mrc.1578 | Magn. Reson. Chem., 2005, 43, 497-509.]] + 
-    * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http://dx.doi.org/10.1021/jo971176v | J. Org. Chem., 1997, 62, 7512-7515.]]+  * [[https://gfp.people.uic.edu/qnmr/content/solvents/solvent.html | The Solvent Chemical Shift Finder.]] The solvent chemical shift finder is an experimental database of over 100 different solvents and reagents which might appear in an NMR spectrum. 
 + 
 +=== References === 
 + 
 +  * I. C. Jones, G. J. Sharman, J. Pidgeon. Spectral Assignments and Reference Data. 1-H and 13-C NMR data to aid the identification and quantification of residual solvents by NMR spectroscopy  [[http://dx.doi.org/10.1002/mrc.1578 | Magn. Reson. Chem., 2005, 43, 497-509.]] 
 +  * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http://dx.doi.org/10.1021/jo971176v | J. Org. Chem., 1997, 62, 7512-7515.]] 
 +  * G. R. Fulmer, A. J. M. Miller, N H. Sherden, H. E. Gottlieb, A. Nudelman, B. M. Stoltz, J. E. Bercaw, K. I. Goldberg. NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist. [[https://doi.org/10.1021/om100106e | Organometallics 2010, 29, 9, 2176–2179.]] 
  
 ==== Compostos orgànics ==== ==== Compostos orgànics ====
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   * [[http://www.organic-chemistry.org/prog/peo/ | OSIRIS Property Explorer.]] The OSIRIS Property Explorer is an integral part of Actelion's inhouse substance registration system. It lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and colour coded. Properties with high risks of undesired effects like mutagenicity or a poor intestinal absorption are shown in red. Whereas a green color indicates drug-conform behaviour.   * [[http://www.organic-chemistry.org/prog/peo/ | OSIRIS Property Explorer.]] The OSIRIS Property Explorer is an integral part of Actelion's inhouse substance registration system. It lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and colour coded. Properties with high risks of undesired effects like mutagenicity or a poor intestinal absorption are shown in red. Whereas a green color indicates drug-conform behaviour.
-  * [[https://openmolecules.org/datawarrior/ | DataWarrior, ]] an Open-Source Program for Data Visualization and Analysis with Chemical Intelligence. By [[https://openmolecules.org/ | openmolecules.org]] DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence. Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. Chemical descriptors encode various aspects of chemical structures, e.g. the chemical graph, chemical functionality from a synthetic chemist’s point of view or 3-dimensional pharmacophore features. These allow for fundamentally different types of molecular similarity measures, which can be applied for many purposes including row filtering and the customization of graphical views. DataWarrior supports the enumeration of combinatorial libraries as the creation of evolutionary libraries. Compounds can be clustered and diverse subsets can be picked. Calculated compound similarities can be used for multidimensional scaling methods, e.g. Kohonen nets. Physicochemical properties can be calculated, structure activity relationship tables can be created and activity cliffs be visualized.+  * [[https://openmolecules.org/datawarrior/ | DataWarrior, ]] an Open-Source Program for Data Visualization and Analysis with Chemical Intelligence. By [[https://openmolecules.org/ | openmolecules.org]] DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence: 
 +    * Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. 
 +    * Chemical descriptors encode various aspects of chemical structures, e.g. the chemical graph, chemical functionality from a synthetic chemist’s point of view or 3-dimensional pharmacophore features. These allow for fundamentally different types of molecular similarity measures, which can be applied for many purposes including row filtering and the customization of graphical views. 
 +    * DataWarrior supports the enumeration of combinatorial libraries as the creation of evolutionary libraries. Compounds can be clustered and diverse subsets can be picked. 
 +    * Calculated compound similarities can be used for multidimensional scaling methods, e.g. Kohonen nets. 
 +    * Physicochemical properties can be calculated, structure activity relationship tables can be created and activity cliffs be visualized.
  
 ==== Metabolòmica ==== ==== Metabolòmica ====
enllacos_rmn.1629965041.txt.gz · Last modified: 2021/08/26 10:04 by miquel

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