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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:// | * [[http:// | ||
+ | * [[http:// | ||
+ | * 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:// | * [[http:// | ||
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==== Solvents residuals ==== | ==== Solvents residuals ==== | ||
- | | + | === 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 | + | |
- | * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http:// | + | |
+ | |||
+ | === References === | ||
+ | |||
+ | | ||
+ | * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http:// | ||
+ | * 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:// | ||
==== Compostos orgànics ==== | ==== Compostos orgànics ==== | ||
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* [[http:// | * [[http:// | ||
- | * [[https:// | + | * [[https:// |
+ | * 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 ==== |