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Illustration of the solvent accessible surface in comparison to the van der Waals surface.The van der Waals surface as given by the atomic radii is shown in red. The accessible surface is drawn with dashed lines and is created by tracing the center of the probe sphere (in blue) as it rolls along the van der Waals surface.
To apply a Q test for bad data, arrange the data in order of increasing values and calculate Q as defined: Q = gap range {\displaystyle Q={\frac {\text{gap}}{\text{range}}}} Where gap is the absolute difference between the outlier in question and the closest number to it.
GPC is a type of chromatography in which analytes are separated, based on their size or hydrodynamic volume (radius of gyration).This differs from other chromatographic techniques, which depend upon chemical or physical interactions between the mobile and stationary phases to separate analytes. [5]
The rule of mutual exclusion in molecular spectroscopy relates the observation of molecular vibrations to molecular symmetry. It states that no normal modes can be both Infrared and Raman active in a molecule that possesses a center of symmetry .
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Let X be a random sample from a probability distribution with a real non-negative parameter [,). A CLs upper limit for the parameter θ , with confidence level 1 − α ′ {\displaystyle 1-\alpha '} , is a statistic (i.e., observable random variable ) θ u p ( X ) {\displaystyle \theta _{up}(X)} which has the property:
For example, the ionic strength of the solution can have an effect on the activity coefficients of the analytes. [3] [4] The most common approach for accounting for matrix effects is to build a calibration curve using standard samples with known analyte concentration and which try to approximate the matrix of the sample as much as possible. [2]
For the tests with very general and complicated alternatives, the formula of the test statistics might not have the exactly same representation as above. But we can still derive the formulas as well as its asymptotic distribution by Delta method [ 4 ] and implement Wald test , Score test or Likelihood-ratio test . [ 5 ]