NMR-STAR dictionary: detail of ChemShiftsCalcType table

NMR-STAR dictionary: database table: ChemShiftsCalcType

Detailed description of the fields

_Chem_shifts_calc_type.Sf_category (SfCategory)

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NMR-STAR tag name	_Chem_shifts_calc_type.Sf_category
Description	NMR-STAR name: _Chem_shifts_calc_type.Sf_category Category definition for the information content of the saveframe
Database field name	SfCategory
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Sf category
Examples	?
Help text

_Chem_shifts_calc_type.Sf_framecode (SfFramecode)

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NMR-STAR tag name	_Chem_shifts_calc_type.Sf_framecode
Description	NMR-STAR name: _Chem_shifts_calc_type.Sf_framecode A label for the saveframe that describes in very brief terms the information contained in the saveframe.
Database field name	SfFramecode
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Label for the chem shift calculation type.
Examples	?
Help text

_Chem_shifts_calc_type.Entry_ID (EntryID)

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NMR-STAR tag name	_Chem_shifts_calc_type.Entry_ID
Description	NMR-STAR name: _Chem_shifts_calc_type.Entry_ID Pointer to '_Entry.ID'
Database field name	EntryID
SQL Database type	CHAR(12)
Part of primary Key	yes
Foreign Key on table, column	Entry, ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Entry ID
Examples	?
Help text

_Chem_shifts_calc_type.Sf_ID (SfID)

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NMR-STAR tag name	_Chem_shifts_calc_type.Sf_ID
Description	NMR-STAR name: _Chem_shifts_calc_type.Sf_ID An integer value that is the unique identifier for the saveframe that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.
Database field name	SfID
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	yes This field's data is for internal use only and should be hidden in public versiond of the data.
Nulls allowed in database?	yes
Prompt	Sf ID
Examples	?
Help text

_Chem_shifts_calc_type.ID (ChemShiftsCalcTypeID)

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NMR-STAR tag name	_Chem_shifts_calc_type.ID
Description	NMR-STAR name: _Chem_shifts_calc_type.ID Unique identifier for the type of theoretical chemical shift calculation that was carried out.
Database field name	ChemShiftsCalcTypeID
SQL Database type	INTEGER
Part of primary Key	yes
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	ID
Examples	?
Help text

_Chem_shifts_calc_type.Calculation_level (CalculationLevel)

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NMR-STAR tag name	_Chem_shifts_calc_type.Calculation_level
Description	NMR-STAR name: _Chem_shifts_calc_type.Calculation_level The level of theory applied in calculating theoretical chemical shifts or chemical shift tensors (not shielding tensors).
Database field name	CalculationLevel
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt	Calculation level
Examples	empirical; ab initio; semi-empirical
Help text

_Chem_shifts_calc_type.Quantum_mechanical_method (QuantumMechanicalMethod)

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NMR-STAR tag name	_Chem_shifts_calc_type.Quantum_mechanical_method
Description	NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_method The method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).
Database field name	QuantumMechanicalMethod
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt	Quantum mechanical method
Examples	GIAO; IGLO; CSGT
Help text

_Chem_shifts_calc_type.Quantum_mechanical_theory_level (QuantumMechanicalTheoryLevel)

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NMR-STAR tag name	_Chem_shifts_calc_type.Quantum_mechanical_theory_level
Description	NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_theory_level The quantum mechanical level of theory used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).
Database field name	QuantumMechanicalTheoryLevel
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt	Quantum mechanical theory level
Examples	B3LYP; MP2
Help text

_Chem_shifts_calc_type.Quantum_mechanical_basis_set (QuantumMechanicalBasisSet)

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NMR-STAR tag name	_Chem_shifts_calc_type.Quantum_mechanical_basis_set
Description	NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_basis_set The quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors).
Database field name	QuantumMechanicalBasisSet
SQL Database type	VARCHAR(31)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Quantum mechanical basis set
Examples	6-311++G(2D,2P)
Help text

_Chem_shifts_calc_type.Chem_shift_nucleus (ChemShiftNucleus)

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NMR-STAR tag name	_Chem_shifts_calc_type.Chem_shift_nucleus
Description	NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_nucleus The nucleus for which the chemical shifts were calaculated.
Database field name	ChemShiftNucleus
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Enumerations	[click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt	Chemical shift nucleus
Examples	13C
Help text

_Chem_shifts_calc_type.Modeled_sample_cond_list_ID (ModeledSampleCondListID)

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NMR-STAR tag name	_Chem_shifts_calc_type.Modeled_sample_cond_list_ID
Description	NMR-STAR name: _Chem_shifts_calc_type.Modeled_sample_cond_list_ID Pointer to '_Sample_condition_list.ID'
Database field name	ModeledSampleCondListID
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	Sample_condition_list, ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Label for the modeled sample conditions
Examples	?
Help text

_Chem_shifts_calc_type.Modeled_sample_cond_list_label (ModeledSampleCondListLabel)

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NMR-STAR tag name	_Chem_shifts_calc_type.Modeled_sample_cond_list_label
Description	NMR-STAR name: _Chem_shifts_calc_type.Modeled_sample_cond_list_label Enter the name (label) given to a set of sample conditions enter above in the 'sample conditions' section of the deposition.
Database field name	ModeledSampleCondListLabel
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	Sample_condition_list, Sf_framecode
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Modeled sample conditions ID
Examples	sample_conditions_1
Help text

_Chem_shifts_calc_type.Chem_shift_reference_ID (ChemShiftReferenceID)

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NMR-STAR tag name	_Chem_shifts_calc_type.Chem_shift_reference_ID
Description	NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_reference_ID Pointer to '_Chem_shift_reference.ID'
Database field name	ChemShiftReferenceID
SQL Database type	INTEGER
Part of primary Key	no
Foreign Key on table, column	Chem_shift_reference, ID
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	yes
Prompt	Chem shift ref ID
Examples	?
Help text

_Chem_shifts_calc_type.Chem_shift_reference_label (ChemShiftReferenceLabel)

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NMR-STAR tag name	_Chem_shifts_calc_type.Chem_shift_reference_label
Description	NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_reference_label Pointer to a saveframe of the category 'chemical_shift_reference.' This is the saveframe where the chemical shift referencing standards are described.
Database field name	ChemShiftReferenceLabel
SQL Database type	VARCHAR(127)
Part of primary Key	no
Foreign Key on table, column	Chem_shift_reference, Sf_framecode
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Chemical shift referencing label
Examples	?
Help text

_Chem_shifts_calc_type.Details (Details)

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NMR-STAR tag name	_Chem_shifts_calc_type.Details
Description	NMR-STAR name: _Chem_shifts_calc_type.Details A text description of the type of calculation used to generate the theoretical chemical shifts.
Database field name	Details
SQL Database type	TEXT
Part of primary Key	no
Foreign Key on table, column	,
Saveframe ID	no
Row Index	no
Secondary Index	no
Internal Flag	no
Nulls allowed in database?	no
Prompt	Details
Examples	?
Help text