Method history

Method history Development history for key methods Discussion of method changes, additions, deletions Rationale for key methods Reference method development/validation reports... 

Specification justification Analytical development/method history Stability/statistical analysis COAs (Ref Stds, Batch release)... 

Holder DS (ed). 2005. Electrical Impedance Tomography. Method, History and Applications. Bristol, Institute of Physics Publishing (loP). 

Hodson, D. (2009). Teaching and learning about science Language, theories, methods, history, traditions and values. Rotterdam, The Netherlands Sense Publishers. 

Holder D. S., Electrical Impedance Tomography Methods, History and Applications (Series in Medical Physics and Biomedical Engineering), First ed.. Institute of Physics Publishing Ltd., London, 2005. 

Hodson, D. (2009). The language of science and science education. In D. Hodson (ed.). Teaching and learning about science. Language, theories, methods, history, tradition and values (pp. 241-282). Rotterdam Sense. The chapter adresses some key issues relating to the distinctive language of science. 

A solid, by definition, is a portion of matter that is rigid and resists stress. Although the surface of a solid must, in principle, be characterized by surface free energy, it is evident that the usual methods of capillarity are not very useful since they depend on measurements of equilibrium surface properties given by Laplace s equation (Eq. II-7). Since a solid deforms in an elastic manner, its shape will be determined more by its past history than by surface tension forces. 

Wahl A C and Das G 1977 The multieonfiguration self-eonsistent field method Modem Theoretical Chemistry vo 3, ed H F III Sehaefer (New York Plenum) pp 51-78 eovers the earlier history on this topie... 

The Boltzmaim weight appears implicitly in the way the states are chosen. The fomi of the above equation is like a time average as calculated in MD. The MC method involves designing a stochastic algorithm for stepping from one state of the system to the next, generating a trajectory. This will take the fomi of a Markov chain, specified by transition probabilities which are independent of the prior history of the system. 

In simple relaxation (the fixed approximate Hessian method), the step does not depend on the iteration history. More sophisticated optimization teclmiques use infonnation gathered during previous steps to improve the estimate of the minunizer, usually by invoking a quadratic model of the energy surface. These methods can be divided into two classes variable metric methods and interpolation methods. 

In this book, we want to build on the long history of applying infonnatics methods to chemical problems, and to pay tribute to the scientists who started out decades ago to develop this interdisciplinary field. 

Nomenclature is the compilation of descriptions of things and technical terms in a special field of knowledge, the vocabulary ofa technical language. In the history of chemistry, a systematic nomenclature became significant only rather late. In the early times of alchemy, the properties of the substance or its appearance played a major role in giving a compound a name. Libavius was the first person who tried to fix some kind of nomenclature in Alckeinia in 1,597. In essence, he gave names to chemical equipment and processes (methods, names that are often still valid in our times. 

The next step towards increasing the accuracy in estimating molecular properties is to use different contributions for atoms in different hybridi2ation states. This simple extension is sufficient to reproduce mean molecular polarizabilities to within 1-3 % of the experimental value. The estimation of mean molecular polarizabilities from atomic refractions has a long history, dating back to around 1911 [7], Miller and Sav-chik were the first to propose a method that considered atom hybridization in which each atom is characterized by its state of atomic hybridization [8]. They derived a formula for calculating these contributions on the basis of a theoretical interpretation of variational perturbation results and on the basis of molecular orbital theory. 

The use of group contribution methods for the estimation of properties of pure gases and Uquids [20, 21] and of phase equilibria [22] also has a long history in chemical engineering. 

History and Objectives of Quantitative Drug Design. In Hansch C, P G Sammes and J B lor (Editors) Comprehensive Medicinal Chemistry Volume 4. Oxford, Pergamon Press, pp. 1-31. emd H van de 1995. Chemometric Methods in Molecular Design. Weinheim, VCH Publishers. 

This characteristic is commonly referred to as the bracketing theorem (E. A. Hylleraas and B. Undheim, Z. Phys. 759 (1930) J. K. E. MacDonald, Phys. Rev. 43, 830 (1933)). These are strong attributes of the variational methods, as is the long and rich history of developments of analytical and computational tools for efficiently implementing such methods (see the discussions of the CI and MCSCF methods in MTC and ACP). 

The DIIS method is not without cost. A history of Fock matrices must be maintained and appropriate memory allocated. In addition, the computational cost of generating anew Fock matrix is significant. Also, in very rare cases, the solution found by this method is very different from that found in other ways. 

A brief history of chemical kinetic methods of analysis is found in the following text. 

Monte Carlo (MC) techniques for molecular simulations have a long and rich history, and have been used to a great extent in studying the chemical physics of polymers. The majority of molecular modeling studies today do not involve the use of MC methods however, the sampling capabiUty provided by MC methods has gained some popularity among computational chemists as a result of various studies (95—97). Relevant concepts of MC are summarized herein. 

Throughout the history of the development of fats and oils, many wet chemical methods have been developed to assess the quaUty of the raw materials and products. As sophisticated instmmentation develops, many of the wet methods are being replaced. Particular attention is being given to methods that eliminate the use of solvents which cause an environmental disposal problem. Many in-line sensors are also being developed to allow corrections of critical parameters to be made more quickly in the process. 

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