title: ISPyB: an information management system for synchrotron macromolecular crystallography.
abstract: BACKGROUND
  Individual research groups now analyze thousands of samples per year at synchrotron macromolecular crystallography (MX) resources. The efficient management of experimental data is thus essential if the best possible experiments are to be performed and the best possible data used in downstream processes in structure determination pipelines. Information System for Protein crystallography Beamlines (ISPyB), a Laboratory Information Management System (LIMS) with an underlying data model allowing for the integration of analyses down-stream of the data collection experiment was developed to facilitate such data management.
  
  
  RESULTS
  ISPyB is now a multisite, generic LIMS for synchrotron-based MX experiments. Its initial functionality has been enhanced to include improved sample tracking and reporting of experimental protocols, the direct ranking of the diffraction characteristics of individual samples and the archiving of raw data and results from ancillary experiments and post-experiment data processing protocols. This latter feature paves the way for ISPyB to play a central role in future macromolecular structure solution pipelines and validates the application of the approach used in ISPyB to other experimental techniques, such as biological solution Small Angle X-ray Scattering and spectroscopy, which have similar sample tracking and data handling requirements.
authors.affiliation: European Synchrotron Radiation Facility, 38043 Grenoble, France.
authors.forename: Solange
authors.initials: S
authors.lastname: Delagenière
authors.forename: Patrice
authors.initials: P
authors.lastname: Brenchereau
authors.forename: Ludovic
authors.initials: L
authors.lastname: Launer
authors.forename: Alun W
authors.initials: AW
authors.lastname: Ashton
authors.forename: Ricardo
authors.initials: R
authors.lastname: Leal
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Veyrier
authors.forename: José
authors.initials: J
authors.lastname: Gabadinho
authors.forename: Elspeth J
authors.initials: EJ
authors.lastname: Gordon
authors.forename: Samuel D
authors.initials: SD
authors.lastname: Jones
authors.forename: Karl Erik
authors.initials: KE
authors.lastname: Levik
authors.forename: Seán M
authors.initials: SM
authors.lastname: McSweeney
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Monaco
authors.forename: Max
authors.initials: M
authors.lastname: Nanao
authors.forename: Darren
authors.initials: D
authors.lastname: Spruce
authors.forename: Olof
authors.initials: O
authors.lastname: Svensson
authors.forename: Martin A
authors.initials: MA
authors.lastname: Walsh
authors.forename: Gordon A
authors.initials: GA
authors.lastname: Leonard
mesh_terms: D018360:Crystallography, X-Ray / Q000295:instrumentation / Q000379:methods*; D003625:Data Collection; D046911:Macromolecular Substances / Q000737:chemistry; D008331:Management Information Systems; D011506:Proteins / Q000737:chemistry*; D017356:Synchrotrons; D014961:X-Ray Diffraction
chemical_list: D046911:Macromolecular Substances; D011506:Proteins