Storage of Biotransformation Data

Saving a biotransformation in the system stores all relevant data in the main database (administrative data, connectivity information) and in the chemistry databases (strnctnre, spectra, other instrnmental data and metadata). Optionally, the biotransformation system may be integrated with an electronic notebook solntion. When started from the notebook, the biotransformation system creates a graphical representation of the metabolic pathway and sends it together with administrative data and metadata to an electronic scientific docnment. 

Metadata are an important concept of the biotransformation system. They provide additional information abont data objects and can be customized. Metadata consist at least of a name and a value. They may additionally contain flags, which describe special conventions for processing of metadata with the software. Administrators of the biotransformation system may define a set of metadata for a series of data types by name and default value. In addition, the user is able to define lists of metadata that can be used in certain visible list fields, like dropdown lists. 

The functionality of the system contains as a major part the capability to read and write data files from different manufacturers and common standard formats. Usually the support of a specific data format is a user requirement that is implemented for a specific product. Once a converter is developed for a specific product, it is available for other products. 

The internal binary data storage is maintained by a common library that is accessible directly by data conversion libraries. Data conversion libraries have two modes of operation (1) Import of data means reading those data from their source and converting them into the current internal data formats and (2) export of data means writing data from internal data storage to destination (files) in a format being supported by other software. Both ways should transport the data with no or minimum loss of information. The aim is to fulfill the FDA s requirement of true and complete transfer that is, information must be transferred completely and numerical data must be converted accurately. 

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