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XSAMS: XML Schema for Atomic, Molecular and Solid Data

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XSAMS: XML Schema for Atomic, Molecular and Solid Data XSAMS: XML Schema for Atomic, Molecular and Solid Data Version 0.1.1 Draft Document, January 14, 2011 This version: http://www-amdis.iaea.org/xsams/docu/v0.1.1.pdf Latest version: http://www-amdis.iaea.org/xsams/docu/ Previous versions: http://www-amdis.iaea.org/xsams/docu/v0.1.pdf Editors: M.L. Dubernet, D. Humbert, Yu. Ralchenko Authors: M.L. Dubernet, D. Humbert, Yu. Ralchenko, E. Roueff, D.R. Schultz, H.-K. Chung, B.J. Braams Contributors: N. Moreau, P. Loboda, S. Gagarin, R.E.H. Clark, M. Doronin, T. Marquart Abstract This document presents a proposal for an XML schema aimed at describing Atomic, Molec- ular and Particle Surface Interaction Data in distributed databases around the world. This general XML schema is a collaborative project between International Atomic Energy Agency (Austria), National Institute of Standards and Technology (USA), Universit´ePierre et Marie Curie (France), Oak Ridge National Laboratory (USA) and Paris Observatory (France). Status of this document It is a draft document and it may be updated, replaced, or obsoleted by other documents at any time. It is inappropriate to use this document as reference materials or to cite them as other than “work in progress”. Acknowledgements The authors wish to acknowledge all colleagues and institutes, atomic and molecular database experts and physicists who have collaborated through different discussions to the building up of the concepts described in this document. Change Log Version 0.1: June 2009 Version 0.1.1: November 2010 Contents 1 Introduction 11 1.1 Motivation..................................... 11 1.2 Limitations..................................... 12 2 XSAMS structure, types and attributes 13 2.1 Atomic, Molecular and Particle Surface Interaction Data XML Schema Structure 13 2.2 Attributes ..................................... 16 2.2.1 units.................................... 16 2.2.2 stateID................................... 16 2.2.3 sourceRef ................................. 16 2.2.4 methodRef................................. 16 2.2.5 functionRef ................................ 16 2.2.6 computerLanguage ............................ 16 2.3 SimpleTypes ................................... 17 2.3.1 DataDescriptionType . 17 2.3.2 ReferenceFrameType . 17 2.3.3 AngularMomentumType. 17 2.3.4 AngularMomentumProjectionType . 17 2.3.5 ElementSymbolType. 17 2.3.6 PrincipalQuantumNumberType . 17 2.3.7 ParityType................................. 17 2.3.8 MixingClassType ............................. 18 2.3.9 OrbitalMomentumSymbolType . 18 2.3.10 StateRef.................................. 18 2.4 ComplexTypes .................................. 18 2.4.1 PrimaryType................................ 18 2.4.2 DataType ................................. 18 2.4.3 ValueType................................. 19 2.4.4 ParameterType .............................. 19 2.4.5 OrbitalAngularMomentumType . 19 2.5 ChemicalElementType. 20 3 Sources 21 3.1 SourcesType.................................... 21 3.2 SourceType .................................... 21 3.2.1 sourceID.................................. 23 3.2.2 CategoryType ............................... 23 3.2.3 SourceName................................ 23 3.2.4 Year .................................... 23 3.2.5 Authors .................................. 23 3.2.6 Other optional parameters for data sources . ...... 24 4 States.Particles 25 4.1 ParticleType .................................... 25 4.1.1 ParticleNameType............................. 25 4.2 ParticlePropertiesType. ..... 26 5 States.Solids 27 5.1 SolidType ..................................... 27 5.2 MaterialType.................................... 28 5.3 MaterialCompositionType . 28 5.4 MaterialComponentType . 28 6 States.Atoms 31 6.1 Introduction .................................... 31 6.2 Atoms ....................................... 31 6.3 AtomType ..................................... 31 6.4 IsotopeType .................................... 32 6.5 IsotopeParametersType . 32 6.6 IonStateType ................................... 33 6.7 AtomicStateType ................................. 34 6.7.1 AtomicNumericalDataType . 34 6.7.2 AtomicQuantumNumbersType . 35 6.8 AtomicCompositionType . 36 6.8.1 AtomicComponentType . 36 6.8.2 SuperConfigurationType. 37 6.8.3 SuperShellType .............................. 37 6.9 ConfigurationType................................ 38 6.9.1 ConfigurationType.ConfigurationLabel . ...... 38 6.9.2 AtomicCoreType.............................. 38 6.9.3 ShellsType................................. 38 6.9.4 ShellType ................................. 39 6.9.5 ShellPairType ............................... 39 6.10TermType ..................................... 40 6.10.1 LSCouplingType.............................. 40 6.10.2 jjCouplingType .............................. 41 6.10.3 J1J2CouplingType. 41 6.10.4 jKCouplingType .............................. 41 6.10.5 LKCouplingType.............................. 42 6.10.6 TermLabel................................. 42 7 States.Molecules 43 7.1 Molecules ..................................... 43 7.2 MoleculeType ................................... 43 7.3 MolecularChemicalSpeciesType . ...... 44 7.3.1 MolecularChemicalSpeciesType.OrdinaryStructuralformula . 44 7.3.2 ChemicalSpeciesType.StoichiometricFormula . ......... 45 7.3.3 MolecularChemicalSpeciesType.IonCharge . ........ 45 7.3.4 MolecularChemicalSpeciesType.ChemicalName . ........ 45 7.3.5 MolecularChemicalSpeciesType.IUPACName . ...... 45 7.3.6 MolecularChemicalSpeciesType.URLFigure . ....... 45 7.3.7 MolecularChemicalSpeciesType.InChI . ...... 45 7.3.8 MolecularChemicalSpeciesType.InChIKey . ....... 45 7.3.9 MolecularChemicalSpeciesType.CASRegistryNumber .......... 46 7.3.10 MolecularChemicalSpeciesType.CNPIGroup . ........ 46 7.3.11 MolecularChemicalSpeciesType.MoleculeNuclearSpins ......... 46 7.3.12 MolecularChemicalSpeciesType.StableMolecularProperties . 46 7.4 MolecularPropertiesType . 46 7.4.1 MolecularPropertiesType.MolecularWeight . ........ 46 7.4.2 MolecularPropertiesType.OtherProperties . ......... 46 7.5 MoleculeNuclearSpinsType . 46 7.5.1 AtomArrayType.............................. 47 7.5.2 AtomNType................................ 47 7.5.3 BondArrayType.............................. 47 7.5.4 BondType................................. 48 7.6 MolecularStateType . 49 7.6.1 MolecularStateType.stateID. 49 7.6.2 MolecularStateType.Description . ..... 50 7.6.3 MolecularStateType.MolecularStateCharacterisation .......... 50 7.6.4 MolecularStateType.TotalSpinMomentumS . ...... 50 7.6.5 MolecularStateType.Parity . 50 7.6.6 MolecularStateType.TotalMagneticQuantumNumberS ......... 50 7.6.7 MolecularStateType.ElectronicHome . ...... 50 7.7 MolecularStateCharacterisationType . ......... 50 7.7.1 MolecularStateCharacterisationType.StateEnergy ............ 51 7.7.2 MolecularStateCharacterisationType.TotalStatisticalWeight . 51 7.7.3 MolecularStateCharacterisationType.NuclearStatisticalWeight . 51 7.7.4 MolecularStateCharacterisationType.NuclearSpinSymmetryType . 51 7.7.5 MolecularStateCharacterisationType.Lifetime . ........... 51 7.7.6 MolecularStateCharacterisationType.Parameters . ........... 52 7.8 ElectronicHomeType. 53 7.9 ElectronicComponentType . 53 7.9.1 ElectronicComponentType.Description. ....... 53 7.9.2 ElectronicComponentType.SerialQuantumNumber . ........ 53 7.9.3 ElectronicComponentType.MixingCoefficient . ....... 53 7.9.4 ElectronicComponentType.ElectronicCharacterisation.......... 54 7.9.5 ElectronicComponentType.TotalMolecularProjectionL ......... 54 7.9.6 ElectronicComponentType.VibrationalHome . ........ 54 7.10 ElectronicCharacterisationType. ......... 54 7.10.1 ElectronicComponentType.TermSymbol . ...... 54 7.10.2 ElectronicComponentType.Configuration . ....... 54 7.10.3 ElectronicComponentType.Conformation . ....... 54 7.10.4 ElectronicComponentType.SymmetryGroup . ....... 55 7.11 VibrationalHomeType . 55 7.11.1 ElectronicHomeType.Polyad . 55 7.11.2 ElectronicHomeType.VibrationalComponent . ......... 55 7.12 VibrationalComponentType . ..... 55 7.12.1 VibrationalComponentType.Description . ........ 56 7.12.2 VibrationalComponentType.SerialQuantumNumber . .......... 56 7.12.3 VibrationalComponentType.MixingCoefficient . ......... 56 7.12.4 VibrationalComponentType.VibrationalCharacterisation. 56 7.12.5 VibrationalComponentType.VibrationalQuantumNumbers ....... 56 7.12.6 VibrationalComponentType.RotationalHome . ........ 56 7.13 VibrationalCharacterisationType . ......... 57 7.13.1 VibrationalCharacterisationType.VibrationalSpeciesNotation . 57 7.13.2 VibronicCharacterisationType.VibronicSpeciesNotation . 57 7.14 VibrationalQuantumNumbersType . ...... 57 7.14.1 VibrationalQuantumNumbersType.VibrationalNu . .......... 57 7.14.2 VibrationalQNType.TotalVibrationL . ....... 57 7.14.3 VibrationalQuantumNumbersType.VibronicAngularMomentumK . 57 7.14.4 VibrationalQuantumNumbersType.VibronicAngularMomentumP . 58 7.15 RotationalHomeType . 58 7.15.1 RotationalHomeType.RotationalCharacterisation ............ 58 7.15.2 RotationalHomeType.RotationalComponent . ........ 58 7.16 RotationalCharacterisationType . ......... 59 7.16.1 RotationalCharacterisationType.RoVibrationalSpeciesNotation . 59 7.16.2 RotationalCharacterisationType.RoVibronicSpeciesNotation . 59 7.16.3 RotationalCharacterisationType.RoVibronicAngularMomentumP . 59 7.16.4 RotationalCharacterisationType.PermutationSymmetry......... 59 7.16.5 RotationalCharacterisationType.InversionSymmetry........... 59 7.17 RotationalComponentType . 60 7.17.1 RotationalComponentType.MixingCoefficient
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