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enllacos_rmn [2018/04/04 15:23]
miquel [Compostos orgànics] 		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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 ==== Predicció de desplaçaments químics ==== ==== Predicció de desplaçaments químics ====
  
-  * [[http://nmrshiftdb.nmr.uni-koeln.de/ | nmrshiftdb2 ]] is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software. +=== nmrshiftdb === 
-  * [[http://www.nmrdb.org/about | NMRdb]] is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals. Includes: [[http://www.nmrdb.org/simulator | NMR Simulator,]] [[http://www.nmrdb.org/resurector | NMR Resurrector,]] [[http://www.nmrdb.org/nemo | NMR Assigner]] and [[http://www.nmrdb.org/predictor | NMR Predictor.]] + 
-  * [[http://nmrpredict.orc.univie.ac.at/ | NMRPREDICT-Server]]. És un cul de sac sobre bases de dades i programes de predicció d'espectres de 13C. Per exemple, +[[http://nmrshiftdb.nmr.uni-koeln.de/ | nmrshiftdb2 ]] is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software. 
-    * [[http://nmrpredict.orc.univie.ac.at/case/propose.php | Spectral Similarity Search,]] entra els desplaçaments químics dels teus pics a l'espectre de 13C i et trobarà estructures amb espectres semblants. + 
-    * Aquest enllaç està estretament relacionat amb el programa [[http://www.modgraph.co.uk/product_nmr_pricing.htm | comercial]] del mateix nom [[http://www.modgraph.co.uk/product_nmr_version3.htm | NMRPredict]] +=== NMRdb === 
-  * [[http://www.acdlabs.com/resources/ilab/ | ACD/Labs i-Lab.]] Reduce the need for labor intensive experimental testing and literature searches, by using the [[https://ilab.acdlabs.com/ | online ACD/I-Lab prediction engine]] to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based I-Lab software also assesses prediction reliability and includes searchable content databases. I-Lab predictions are made using the same advanced algorithms that power our full desktop software suites, giving you the same highly accurate predictions without the need for individual software installations. A site license allows unlimited predictions for all of your organization’s users, while the I-Lab for Intranets API can be implemented on servers behind your own firewalls. **How It Works:** Predictions are generated from structures, input in a variety of forms. Draw a structure in the I-Lab interface, paste a structure from ACD/ChemSketch, upload a SMILES string, or look up a compound in the built-in dictionary. Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving the results to a PDF. **Available prediction modules:** Physicochemical Properties, ADME Properties, Toxicity Properties, NMR Spectra and Chemical Shifts Nomenclature. **I-Lab is also available for individual users as a [[http://www.acdlabs.com/resources/ilab/pricing.php | credit-based system]].**+ 
 +[[http://www.nmrdb.org/about | NMRdb]] is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals. Includes: [[http://www.nmrdb.org/simulator | NMR Simulator,]] [[http://www.nmrdb.org/resurector | NMR Resurrector,]] [[http://www.nmrdb.org/nemo | NMR Assigner]] and [[http://www.nmrdb.org/predictor | NMR Predictor.]] 
 + 
 +:info: There is a [[http://www.nmrdb.org/new_predictor | new HTML5 version of NMR Predictor]] that does not use the Java applet. 
 + 
 +=== NMRPREDICT-Server === 
 + 
 +[[http://nmrpredict.orc.univie.ac.at/ | NMRPREDICT-Server]]. És un cul de sac sobre bases de dades i programes de predicció d'espectres de 13C. Per exemple, 
 +  * [[http://nmrpredict.orc.univie.ac.at/case/propose.php | Spectral Similarity Search,]] entra els desplaçaments químics dels teus pics a l'espectre de 13C i et trobarà estructures amb espectres semblants. 
 +  * Aquest enllaç està estretament relacionat amb el programa [[http://www.modgraph.co.uk/product_nmr_pricing.htm | comercial]] del mateix nom [[http://www.modgraph.co.uk/product_nmr_version3.htm | NMRPredict]] 
 + 
 +=== ACD/Labs i-Lab === 
 + 
 +[[http://www.acdlabs.com/resources/ilab/ | ACD/Labs i-Lab.]] Reduce the need for labor intensive experimental testing and literature searches, by using the [[https://ilab.acdlabs.com/ | online ACD/I-Lab prediction engine]] to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based I-Lab software also assesses prediction reliability and includes searchable content databases. I-Lab predictions are made using the same advanced algorithms that power our full desktop software suites, giving you the same highly accurate predictions without the need for individual software installations. A site license allows unlimited predictions for all of your organization’s users, while the I-Lab for Intranets API can be implemented on servers behind your own firewalls. **How It Works:** Predictions are generated from structures, input in a variety of forms. Draw a structure in the I-Lab interface, paste a structure from ACD/ChemSketch, upload a SMILES string, or look up a compound in the built-in dictionary. Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving the results to a PDF. **Available prediction modules:** Physicochemical Properties, ADME Properties, Toxicity Properties, NMR Spectra and Chemical Shifts Nomenclature. **I-Lab is also available for individual users as a [[http://www.acdlabs.com/resources/ilab/pricing.php | credit-based system]].**
  
 ==== Predicció de propietats químiques ==== ==== Predicció de propietats químiques ====
  
   * [[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 ====
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 ===== Programari d'interés ===== ===== Programari d'interés =====
  
 +  * [[https://www.nmrbox.org/ | NMRbox is a resource for biomolecular NMR (Nuclear Magnetic Resonance) software.]] It provides tools for finding the software you need, documentation and tutorials for getting the most out of the software, and cloud-based virtual machines for executing the software.
   * [[http://rnmr.nmrfam.wisc.edu/ | rNMR]] is an open source software package for visualizing and interpreting one and two dimensional NMR data. In contrast to most existing 2D NMR software, rNMR is specifically designed for high-throughput assignment and quantification of small molecules. As a result, rNMR supports extensive batch manipulation of plotting parameters and has numerous tools for expediting repetitive resonance assignment and quantification tasks.   * [[http://rnmr.nmrfam.wisc.edu/ | rNMR]] is an open source software package for visualizing and interpreting one and two dimensional NMR data. In contrast to most existing 2D NMR software, rNMR is specifically designed for high-throughput assignment and quantification of small molecules. As a result, rNMR supports extensive batch manipulation of plotting parameters and has numerous tools for expediting repetitive resonance assignment and quantification tasks.
   * [[http://www2.ccc.uni-erlangen.de/services/spinus/ | SPINUS (Structure-based Predictions In NUclear magnetic resonance Spectroscopy)]] is an on-going project for the development of structure-based tools for fast prediction of NMR spectra. SPINUS - WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts and coupling constants. The predictions are obtained from ensembles of previously trained feed-forward neural networks, and corrected with data from an additional memory.   * [[http://www2.ccc.uni-erlangen.de/services/spinus/ | SPINUS (Structure-based Predictions In NUclear magnetic resonance Spectroscopy)]] is an on-going project for the development of structure-based tools for fast prediction of NMR spectra. SPINUS - WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts and coupling constants. The predictions are obtained from ensembles of previously trained feed-forward neural networks, and corrected with data from an additional memory.
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     * **evaluation** of the best source of molecules for their projects based upon suppliers' availability, delivery time and pricing data which we normalize, update and curate monthly.     * **evaluation** of the best source of molecules for their projects based upon suppliers' availability, delivery time and pricing data which we normalize, update and curate monthly.
     * **expedition** of their drug discovery programs by reducing the barriers, time and costs associated to acquiring molecules.     * **expedition** of their drug discovery programs by reducing the barriers, time and costs associated to acquiring molecules.
 +  * El portal de la [[https://organicchemistrydata.org/links/ | Division of Organic Chemistry,]] American Chemical Society inclou uns apartats sobre RMN que procedeixen en gran part de la "Prof. Hans Reich's collection of various topics on NMR. Most of this content originated from his Chem 605 Course at the University of Wisconsin - Madison.". 
 +    * [[https://organicchemistrydata.org/links/#general-nmr | General NMR]] 
 +    * [[https://organicchemistrydata.org/links/#nmr-data | NMR Data]] 
 +    * [[https://organicchemistrydata.org/links/#multinuclear-nmr-data | Multinuclear NMR Data]]
  
enllacos_rmn.1522848190.txt.gz · Last modified: 2018/04/04 15:23 by miquel

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