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enllacos_rmn [2021/08/26 09:51]
miquel [Altres llocs web d'interés] 		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.
  
 ==== Metabolòmica ==== ==== Metabolòmica ====
enllacos_rmn.1629964286.txt.gz · Last modified: 2021/08/26 09:51 by miquel

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