Refinement software packages

A number of other software packages are available to predict NMR spectra. The use of large NMR spectral databases is the most popular approach it utilizes assigned chemical structures. In an advanced approach, parameters such as solvent information can be used to refine the accuracy of the prediction. A typical application works with tables of experimental chemical shifts from experimental NMR spectra. Each shift value is assigned to a specific structural fragment. The query structure is dissected into fragments that are compared with the fragments in the database. For each coincidence, the experimental chemical shift from the database is used to compose the final set of chemical shifts for the... 

It is possible to determine components in complex EPs where matrix effects can be severe. For example, zinc (as zinc borate), chlorine (as dechlorane flame retardant), antimony (as oxide) and fibre-glass have been determined in nylon using just one standard. Many users have refined the universal precalibrated programmes for standardless XRF and made them more efficient for matrix correction by using variable correction coefficients. OilQuant offers possibilities for analysing polymers [243]. Software packages usually provide ... 

We have developed a software package MSLS [1], in which multi-slice calculation software is combined with least squares refinement software used in X-ray crystallography. With multi-slice calculations which are standardly used for image calculations of HREM images, dynamic diffraction is taken into account explicitly. 

Most modeling software packages do not vary puckering in increments of the C-P parameters (REFINE (2 ) is an exception) but a utility for producing rings with specific puckerings is available... 

The parameters Pim , Pcore, and k can be refined within a least square procedure, together with positional and thermal parameters of a normal refinement to obtain a crystal structure. In the Hansen and Coppens model, the valence shell is allowed to contract or expand and to assume an aspherical form [last term in (11)], as it is conceivable when the atomic density is deformed by the chemical bonding. This is possible by refining the k and k radial scaling parameters and population coefficients Pim of the multipolar expansion. Spherical harmonics functions yim are used to describe the deformation part. Several software packages [68-71] are available for multipolar refinement of the electron density and some of them [68, 70, 72] also compute properties from the refined multipolar coefficients. 

The crystallographic part of a CIF is generated automatically by the software package used for structure refinement. However, the software can only output data items that it knows about, i.e., those items that are input to or are generated by the refinement process, or which can be generated reliably from these data. 

Molecular mechanics methods, based on Westheimer s approach (see chapter 6), were refined into software packages by a number of groups. Molecular mechanics calculations depend heavily on input data from known... 

---