Databases construction

Database construction has now become sufficiently widespread that the ASTM (the American Society for Testing and Materials... a standards organisation) has issued a manual on the building of databases (ASTM 1993) it incorporates advice on computer practice. 

In case of fast gradient (below 15 min), S could be considered constant for all the investigated molecules and wiU only have a small influence on the retention time of the compounds. Thus, the gradient retention times, of a calibration set of compounds are linearly related to the ( )o values [39]. Moreover, Valko et al. also demonstrated that the faster the gradient was, the better the correlation between t, and < )o [40]. Once the regression model was established for the calibration standards, Eq. 8 allowed the conversion of gradient retention times to CHI values for any compound in the same gradient system. Results are then suitable for interlaboratory comparison and database construction. The CH I scale (between 0 and 100) can be used as an independent measure of lipophilicity or also easily converted to a log P scale. 

Despite these caveats, the database constructed in the present study is a comprehensive assessment of the currently available data on the flavonoid contents of foods. 

To perform the design of new molecules based on the approaches described above, powerful computer-aided tools are required. These include molecular modeling tools for visualization and analysis, extraction of 3D structures from databases, construction of 3D models using force fields [77-79] and molecular dynamics methods, docking of 3D models to protein cavities. These methods have been documented in detail in the previous volumes of this series and in a number of recent review articles [80-87]. These will therefore only be discussed in the context of the case studies presented in this volume. 

Improvements in the accuracy of simulations of structure will also undoubtedly stem from the continued evolution of efficient collection, database construction, and analysis of crystal structural information. The Cambridge Crystallographic Database (Allen et al., 1991), for example, presently contains more than 100 000 crystal structures. There is a wealth of information contained within such a compendium and a steady stream of publications appear based on such analyses. 

Dana, M. G., Turcsanyi, B., Becich, M. Gupta, D., Gilbertson, J. R., Raab, S. S., Database Construction for Improving Patient Safety by Examining Pathology Errors, American Society for Clinical Pathology (Journal), Vol. 124, 2005, pp. 500-509. 

INFORMATICS ENABLING ASPECTS OF 16S RRNA AND DATABASE CONSTRUCTION... 

Woo S, Cha SW, Merrihew G, He Y, CastellanaN, Guest C, MacCoss M, Bafna V. Proteogenomic database construction driven from large scale RNA-seq data. J Proteome Res. 2014 13 21-8. 

A project named QT Interval Prolongation Project for Database Construction (QT PRODACT) was organised by pharmaceutical companies belonging to the Japan Pharmaceutical Manufacturers Association (JPMA) and contract laboratories belonging to the Japan Association of Contract Laboratories for Safety Evaluation (JACL). The aim of this project was first to construct a non-clinical database to... 

Repetition of this measurement step each time a new campaign is initiated is tracked and assessed for variance in the distribution, trends, and outliers in the data measurement and risk (continuous fault) analysis on the sensors or analyzers and CPUs. All or part of the measurement and sensor data may become part of a database constructed from past validation and historical data that have been previously shown through root cause analysis to be the result of known material, process, or sensor variation that has exceeded the specifications. Each manufacturing campaign becomes a potential well for new data, which in turn becomes fodder for a dynamic database for which variable data can be assessed against nominal and expected process and sensor performance, diagnosis made, and remedial action instituted, all occurring perhaps in a millisecond to a second timescale. 

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