Section 1.1.6. The non-crystallographer

Here we mean the software developer charged with implementing a pathway between crystallographic data and some other scientific domain with its own data representation standards. The introductory Chapter 1.2 will be useful in contextualizing the need for interoperable data management protocols, and in emphasizing the need to work within the FAIR principles (Wilkinson et al., 2016).

A detailed understanding of the relevant CIF format specifications is needed (Chapters 2.2 , 2.3 ), and some study of existing alternative syntaxes may be useful (Chapter 2.6 ).

The most significant task, however, is a detailed understanding of the semantic content associated with each data name. Here the developer must understand the formalism in which the CIF dictionaries are constructed (DDL, Chapter 2.4 ), and must carefully study the definition and attributes of any data items that will participate in the inter-domain traffic. Chapter 4.1 provides an overview of the entire CIF ontology, while the individual dictionaries contributing to this are presented in the remaining chapters of Part 4. Although the developer may not be interested in the scientific relevance of individual data items, it may still be useful to read the commentaries on each dictionary in Part 3 in order to understand restrictions on how they may be used (as well as amplifying some of the dictionary definitions for the benefit of the non-specialist).

The discussion of NeXus/HDF5 in Chapter 2.7 may be a useful case study of the interaction of crystallographic information with a more general multi-discipline standards and software environment.