000860660 001__ 860660
000860660 005__ 20210130000553.0
000860660 0247_ $$2Handle$$a2128/21586
000860660 037__ $$aFZJ-2019-01328
000860660 1001_ $$0P:(DE-Juel1)138266$$aSchrader, Tobias Erich$$b0$$eCorresponding author$$ufzj
000860660 1112_ $$aJCNS Workshop 2018 Trends and Perspectives in Neutron Instrumentation: Advanced simulation and open source software in neutron scattering$$cTutzing$$d2018-10-29 - 2018-11-01$$wGermany
000860660 245__ $$aNSXTool - new Software for DataReduction at MonochromaticSingle Crystal Diffractometers
000860660 260__ $$c2018
000860660 3367_ $$033$$2EndNote$$aConference Paper
000860660 3367_ $$2DataCite$$aOther
000860660 3367_ $$2BibTeX$$aINPROCEEDINGS
000860660 3367_ $$2DRIVER$$aconferenceObject
000860660 3367_ $$2ORCID$$aLECTURE_SPEECH
000860660 3367_ $$0PUB:(DE-HGF)6$$2PUB:(DE-HGF)$$aConference Presentation$$bconf$$mconf$$s1549895406_26321$$xOutreach
000860660 520__ $$aNeutron single crystal diffraction has a few distinct differences compared to its x-ray counterpart. The neutron beam typically has a much larger diameter, on the order of mm and not µm as with x-rays. Also, the beam divergence is of the order of 0.7° and not mrad. Another aspect is that the detectors are different and may have cylindrical- or banana-like shape which is usually not found with x-ray diffractometers. Not to mention the relatively high incoherent scattering background from the crystals, which is also not so well-known in x-ray crystallography. These differences lead to a more delicate background substraction and larger sized Bragg spots really deviating from a simple circular shape. These differences cry for software well-adapted to, or written especially for, the neutron as a probe. But the majority of data reduction software for integration of the Bragg spots to yield the intensities of the respective Bragg peaks is written for the x-ray case. In most cases it is not open source software and only some publications indicate what it actually does with the data and how. Data reduction software especially written for single crystal neutron diffraction is often very old and inconvenient to use. To overcome these issues, Eric Pellegrini and Laurent Chapon initiated in 2013 the development of a software project called NSXTool which was further joined by Jonathan Fisher (MLZ) in 2016. NSXTool primarly targets the D19@ILL and BIODIFF@MLZ instruments but the framework has been designed to handle any instrument based on a 2D detector. The basic idea of the software is to provide the whole workflow for standard single crystal data reduction which consists in 1. data reading 2. peak search 3. peak indexing 4. space group determination 5. peak integration 5. statistics computation. First results of some test data sets are shown in this presentation and a benchmark against the existing software HKL2000 at BIODIFF is discussed.
000860660 536__ $$0G:(DE-HGF)POF3-6G15$$a6G15 - FRM II / MLZ (POF3-6G15)$$cPOF3-6G15$$fPOF III$$x0
000860660 536__ $$0G:(DE-HGF)POF3-6G4$$a6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)$$cPOF3-623$$fPOF III$$x1
000860660 536__ $$0G:(DE-HGF)POF3-6215$$a6215 - Soft Matter, Health and Life Sciences (POF3-621)$$cPOF3-621$$fPOF III$$x2
000860660 65027 $$0V:(DE-MLZ)SciArea-220$$2V:(DE-HGF)$$aInstrument and Method Development$$x0
000860660 65017 $$0V:(DE-MLZ)GC-130-2016$$2V:(DE-HGF)$$aHealth and Life$$x0
000860660 693__ $$0EXP:(DE-MLZ)BIODIFF-20140101$$1EXP:(DE-MLZ)FRMII-20140101$$5EXP:(DE-MLZ)BIODIFF-20140101$$6EXP:(DE-MLZ)NL1-20140101$$aForschungs-Neutronenquelle Heinz Maier-Leibnitz $$eBIODIFF: Diffractometer for large unit cells$$fNL1$$x0
000860660 7001_ $$0P:(DE-HGF)0$$aOstermann, Andreas$$b1
000860660 7001_ $$0P:(DE-HGF)0$$aPellegrini, Eric$$b2
000860660 7001_ $$0P:(DE-Juel1)169150$$aFisher, Jonathan$$b3
000860660 7001_ $$0P:(DE-HGF)0$$aChapon, Laurent$$b4
000860660 8564_ $$uhttps://juser.fz-juelich.de/record/860660/files/schrader_2018_Presentation-Tutzing_small.pdf$$yOpenAccess
000860660 8564_ $$uhttps://juser.fz-juelich.de/record/860660/files/schrader_2018_Presentation-Tutzing_small.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000860660 909CO $$ooai:juser.fz-juelich.de:860660$$pVDB:MLZ$$pdriver$$pVDB$$popen_access$$popenaire
000860660 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)138266$$aForschungszentrum Jülich$$b0$$kFZJ
000860660 9131_ $$0G:(DE-HGF)POF3-6G15$$1G:(DE-HGF)POF3-6G0$$2G:(DE-HGF)POF3-600$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF3-6G15$$aDE-HGF$$bForschungsbereich Materie$$lGroßgeräte: Materie$$vFRM II / MLZ$$x0
000860660 9131_ $$0G:(DE-HGF)POF3-623$$1G:(DE-HGF)POF3-620$$2G:(DE-HGF)POF3-600$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF3-6G4$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vFacility topic: Neutrons for Research on Condensed Matter$$x1
000860660 9131_ $$0G:(DE-HGF)POF3-621$$1G:(DE-HGF)POF3-620$$2G:(DE-HGF)POF3-600$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF3-6215$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vIn-house research on the structure, dynamics and function of matter$$x2
000860660 9141_ $$y2019
000860660 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000860660 920__ $$lyes
000860660 9201_ $$0I:(DE-Juel1)JCNS-FRM-II-20110218$$kJCNS-FRM-II$$lJCNS-FRM-II$$x0
000860660 9201_ $$0I:(DE-Juel1)JCNS-1-20110106$$kNeutronenstreuung ; JCNS-1$$lNeutronenstreuung $$x1
000860660 980__ $$aconf
000860660 980__ $$aVDB
000860660 980__ $$aUNRESTRICTED
000860660 980__ $$aI:(DE-Juel1)JCNS-FRM-II-20110218
000860660 980__ $$aI:(DE-Juel1)JCNS-1-20110106
000860660 9801_ $$aFullTexts