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SPINS: A laboratory information management system for organizing and archiving intermediate and final results from NMR protein structure determinations
Author(s) -
Baran Michael C.,
Moseley Hunter N. B.,
Aramini James M.,
Bayro Marvin J.,
Monleon Daniel,
Locke Jessica Y.,
Montelione Gaetano T.
Publication year - 2006
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.20840
Subject(s) - spins , software , interface (matter) , computer science , process (computing) , data processing , data mining , chemistry , database , physics , operating system , bubble , maximum bubble pressure method , condensed matter physics
Recent technological advances and experimental techniques have contributed to an increasing number and size of NMR datasets. In order to scale up productivity, laboratory information management systems for handling these extensive data need to be designed and implemented. The SPINS ( S tandardized P rote I n N mr S torage) Laboratory Information Management System (LIMS) addresses these needs by providing an interface for archival of complete protein NMR structure determinations, together with functionality for depositing these data to the public BioMagResBank (BMRB). The software tracks intermediate files during each step of an NMR structure‐determination process, including: data collection, data processing, resonance assignments, resonance assignment validation, structure calculation, and structure validation. The underlying SPINS data dictionary allows for the integration of various third party NMR data processing and analysis software, enabling users to launch programs they are accustomed to using for each step of the structure determination process directly out of the SPINS user interface. Proteins 2006. © 2006 Wiley‐Liss, Inc.