Data management structural information

Because of these collection rates, high-throughput synchrotron operations are as much an issue of sample and data management as of data collection. For this reason, SGX-CAT operations were included in the information management systems for the structural biology platform at SGX at the time of beamline commissioning. These data systems directly link beamline operations to SGX efforts in drug discovery and structural proteomics. 

To facilitate the validation process on the basis of the above approach, the MS electronic data is contributed to the OPCW Laboratory in any of the following electronic formats JCAMP, NIST ASCII, AMDIS, and NIST MS Database. Contributing laboratories provide mostly the NIST MS Database format, with structures. The OPCW Code and the Schedule number are placed in the synonym field of the database. The file is submitted to the OPCW Laboratory either as the NIST MS User Database or the corresponding set of text files representing the MSP (Spectral) and MOL (Structure) information. The NIST MS Search/Analysis programs are used for the management of the MS electronic data and also GC(RI) once merged with the MS data. 

Since the earliest structures were published based on NMR data, the nature of the computational problem has actually changed. In the mid-1980s, it would be an experimental achievement to have around 10z distance restraints. More recently, structures have been published based on literally an order of magnitude more information.115 To some extent, this trend will continue as instrumentation improves, multidimensional NMR pulse techniques develop,4 116 isotopic labeling becomes more common, and the processing of raw NMR data manages to extract more information.117... 

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