NMR-STAR dictionary: database table: ChemShiftRef

Detailed description of the fields

_Chem_shift_ref.Atom_type (AtomType)

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NMR-STAR tag name_Chem_shift_ref.Atom_type 
DescriptionNMR-STAR name: _Chem_shift_ref.Atom_type
The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc).  
Database field nameAtomType 
SQL Database typeVARCHAR(15) 
Part of primary Keyyes 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
PromptAtom type  
ExamplesH  
Help text 

_Chem_shift_ref.Atom_isotope_number (AtomIsotopeNumber)

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NMR-STAR tag name_Chem_shift_ref.Atom_isotope_number 
DescriptionNMR-STAR name: _Chem_shift_ref.Atom_isotope_number
The isotope number for the chemical element defined by the tag '_Atom_type' or any of its related tags.  
Database field nameAtomIsotopeNumber 
SQL Database typeINTEGER 
Part of primary Keyyes 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
PromptAtom isotope number  
Examples1  
Help text 

_Chem_shift_ref.Mol_common_name (MolCommonName)

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NMR-STAR tag name_Chem_shift_ref.Mol_common_name 
DescriptionNMR-STAR name: _Chem_shift_ref.Mol_common_name
Common name or abbreviation used in the literature for the molecule used as a chemical shift reference.  
Database field nameMolCommonName 
SQL Database typeVARCHAR(127) 
Part of primary Keyyes 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
Enumerations[click for a list of enumerations]
This is an open enumeration. The list of values are only suggestions. They are not enforced. 
PromptMolecule common name  
ExamplesDSS  
Help text 

_Chem_shift_ref.Atom_group (AtomGroup)

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NMR-STAR tag name_Chem_shift_ref.Atom_group 
DescriptionNMR-STAR name: _Chem_shift_ref.Atom_group
Group of atoms within a molecule whose chemical shift was used as the standard chemical shift reference for the defined observed nuclei.  
Database field nameAtomGroup 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
Enumerations[click for a list of enumerations]
This is an open enumeration. The list of values are only suggestions. They are not enforced. 
PromptAtom group  
Examples'methyl protons'  
Help text 

_Chem_shift_ref.Concentration_val (ConcentrationVal)

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NMR-STAR tag name_Chem_shift_ref.Concentration_val 
DescriptionNMR-STAR name: _Chem_shift_ref.Concentration_val
Concentration of the chemical shift reference compound in the external reference sample.  
Database field nameConcentrationVal 
SQL Database typeFLOAT 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptConcentration val  
Examples1  
Help text 

_Chem_shift_ref.Concentration_units (ConcentrationUnits)

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NMR-STAR tag name_Chem_shift_ref.Concentration_units 
DescriptionNMR-STAR name: _Chem_shift_ref.Concentration_units
Units for the concentration value for the chemical shift reference compound.  
Database field nameConcentrationUnits 
SQL Database typeVARCHAR(15) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptConcentration units  
ExamplesmM  
Help text 

_Chem_shift_ref.Solvent (Solvent)

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NMR-STAR tag name_Chem_shift_ref.Solvent 
DescriptionNMR-STAR name: _Chem_shift_ref.Solvent
Solvent used for the external reference sample.  
Database field nameSolvent 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptSolvent  
ExamplesCHCL3  
Help text 

_Chem_shift_ref.Rank (Rank)

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NMR-STAR tag name_Chem_shift_ref.Rank 
DescriptionNMR-STAR name: _Chem_shift_ref.Rank
The rank of the chemical shift reference. A primary reference is the one used in reporting the data. A secondary reference would be the compound in the sample or used as an external reference.  
Database field nameRank 
SQL Database typeVARCHAR(15) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptRank  
Examples  
Help text 

_Chem_shift_ref.Chem_shift_units (ChemShiftUnits)

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NMR-STAR tag name_Chem_shift_ref.Chem_shift_units 
DescriptionNMR-STAR name: _Chem_shift_ref.Chem_shift_units
Units for the chemical shift value assigned to the atoms of the chemical shift reference.  
Database field nameChemShiftUnits 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
Enumerations[click for a list of enumerations]
This is a closed enumeration. The list of values are the only ones allowed. 
PromptChemical shift units  
Examplesppm  
Help text 

_Chem_shift_ref.Chem_shift_val (ChemShiftVal)

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NMR-STAR tag name_Chem_shift_ref.Chem_shift_val 
DescriptionNMR-STAR name: _Chem_shift_ref.Chem_shift_val
Chemical shift value assigned to the reference compound nuclei.  
Database field nameChemShiftVal 
SQL Database typeFLOAT 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
PromptChemical shift value for reference compound  
Examples0  
Help text 

_Chem_shift_ref.Ref_method (RefMethod)

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NMR-STAR tag name_Chem_shift_ref.Ref_method 
DescriptionNMR-STAR name: _Chem_shift_ref.Ref_method
The chemical shift reference method may be either internal (the compound is located in the sample) or external (the compound is in a container external to the sample).  
Database field nameRefMethod 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
Enumerations[click for a list of enumerations]
This is a closed enumeration. The list of values are the only ones allowed. 
PromptReference method  
Examplesinternal  
Help text 

_Chem_shift_ref.Ref_type (RefType)

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NMR-STAR tag name_Chem_shift_ref.Ref_type 
DescriptionNMR-STAR name: _Chem_shift_ref.Ref_type
The reference type may be either direct (against a value measured with a chemical compound) or indirect (calculated from chemical shift ratios).  
Database field nameRefType 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
Enumerations[click for a list of enumerations]
This is a closed enumeration. The list of values are the only ones allowed. 
PromptReference type  
Examplesdirect  
Help text 

_Chem_shift_ref.Indirect_shift_ratio (IndirectShiftRatio)

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NMR-STAR tag name_Chem_shift_ref.Indirect_shift_ratio 
DescriptionNMR-STAR name: _Chem_shift_ref.Indirect_shift_ratio
The Chi value used in calculating the chemical shift referencing values for nuclei that are referenced indirectly. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases [Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998)]. Usually the value entered for 1H chemical shift referencing would be 1.0.  
Database field nameIndirectShiftRatio 
SQL Database typeFLOAT 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptIndirect chemical shift ratio  
Examples
Help text 

_Chem_shift_ref.External_ref_loc (ExternalRefLoc)

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NMR-STAR tag name_Chem_shift_ref.External_ref_loc 
DescriptionNMR-STAR name: _Chem_shift_ref.External_ref_loc
External chemical shift references are defined as compounds used to reference chemical shifts that are kept physically separated from the molecules being studied. The reference compound may be placed either within the same NMR sample tube as the experimental sample commonly using a cylindrical or spherical insert that contains the reference compound or in a completely separate NMR sample tube. In the latter case, an insert also may be used, but the reference compound sample and the experimental sample are not in the NMR spectrometer at the same time. When a coaxial insert is used for the reference sample, the reference sample may either be located at the outer edge of the NMR tube or at the center. Please select the item that best describes the method you have used.  
Database field nameExternalRefLoc 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
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. 
PromptExternal reference compound location  
Examplesinsert at center of experimental sample tube  
Help text 

_Chem_shift_ref.External_ref_sample_geometry (ExternalRefSampleGeometry)

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NMR-STAR tag name_Chem_shift_ref.External_ref_sample_geometry 
DescriptionNMR-STAR name: _Chem_shift_ref.External_ref_sample_geometry
The geometrical shape of the external reference sample. The reference sample may be either in a capillary inserted into the tube containing the experimental sample or in a completely separate NMR tube.  
Database field nameExternalRefSampleGeometry 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
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. 
PromptExternal reference sample geometry  
Examplesspherical; cylindrical; etc.  
Help text 

_Chem_shift_ref.External_ref_axis (ExternalRefAxis)

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NMR-STAR tag name_Chem_shift_ref.External_ref_axis 
DescriptionNMR-STAR name: _Chem_shift_ref.External_ref_axis
The axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer.  
Database field nameExternalRefAxis 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
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. 
PromptExternal reference axis  
Examplesparallel; perpendicular  
Help text 

_Chem_shift_ref.Indirect_shift_ratio_cit_ID (IndirectShiftRatioCitID)

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NMR-STAR tag name_Chem_shift_ref.Indirect_shift_ratio_cit_ID 
DescriptionNMR-STAR name: _Chem_shift_ref.Indirect_shift_ratio_cit_ID
Pointer to '_Citation.ID'  
Database field nameIndirectShiftRatioCitID 
SQL Database typeINTEGER 
Part of primary Keyno 
Foreign Key on table, columnCitation, ID 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptIndirect shift ratio Citation ID  
Examples
Help text 

_Chem_shift_ref.Indirect_shift_ratio_cit_label (IndirectShiftRatioCitLabel)

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NMR-STAR tag name_Chem_shift_ref.Indirect_shift_ratio_cit_label 
DescriptionNMR-STAR name: _Chem_shift_ref.Indirect_shift_ratio_cit_label
Pointer to a saveframe of the category citation.  
Database field nameIndirectShiftRatioCitLabel 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, columnCitation, Sf_framecode 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptIndirect shift ratio Citation label  
Examples
Help text 

_Chem_shift_ref.Ref_correction_type (RefCorrectionType)

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NMR-STAR tag name_Chem_shift_ref.Ref_correction_type 
DescriptionNMR-STAR name: _Chem_shift_ref.Ref_correction_type
If a correction value is applied to calculate the reported chemical shifts the source of the correction (pH; temperature; etc.).  
Database field nameRefCorrectionType 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptCorrection type applied to chemical shift reference  
Examplestemperature  
Help text 

_Chem_shift_ref.Correction_val (CorrectionVal)

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NMR-STAR tag name_Chem_shift_ref.Correction_val 
DescriptionNMR-STAR name: _Chem_shift_ref.Correction_val
An uniform correction value that was applied because of an extenuating circumstance such as data collection at an unusual temperature.  
Database field nameCorrectionVal 
SQL Database typeFLOAT 
Part of primary Keyno 
Foreign Key on table, column,  
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptCorrection value applied  
Examples0.1  
Help text 

_Chem_shift_ref.Correction_val_cit_ID (CorrectionValCitID)

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NMR-STAR tag name_Chem_shift_ref.Correction_val_cit_ID 
DescriptionNMR-STAR name: _Chem_shift_ref.Correction_val_cit_ID
Pointer to '_Citation.ID'  
Database field nameCorrectionValCitID 
SQL Database typeINTEGER 
Part of primary Keyno 
Foreign Key on table, columnCitation, ID 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptCorrection val Citation ID  
Examples
Help text 

_Chem_shift_ref.Correction_val_cit_label (CorrectionValCitLabel)

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NMR-STAR tag name_Chem_shift_ref.Correction_val_cit_label 
DescriptionNMR-STAR name: _Chem_shift_ref.Correction_val_cit_label
Pointer to a saveframe of the category citation.  
Database field nameCorrectionValCitLabel 
SQL Database typeVARCHAR(127) 
Part of primary Keyno 
Foreign Key on table, columnCitation, Sf_framecode 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?no 
PromptCorrection val Citation label  
Examples
Help text 

_Chem_shift_ref.Sf_ID (SfID)

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NMR-STAR tag name_Chem_shift_ref.Sf_ID 
DescriptionNMR-STAR name: _Chem_shift_ref.Sf_ID
Pointer to '_Chem_shift_reference.Sf_ID'  
Database field nameSfID 
SQL Database typeINTEGER 
Part of primary Keyno 
Foreign Key on table, columnChem_shift_reference, Sf_ID 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagyes
This field's data is for internal use only and should be hidden in public versiond of the data. 
Nulls allowed in database?yes 
PromptSf ID  
Examples
Help text 

_Chem_shift_ref.Entry_ID (EntryID)

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NMR-STAR tag name_Chem_shift_ref.Entry_ID 
DescriptionNMR-STAR name: _Chem_shift_ref.Entry_ID
Pointer to '_Entry.ID'  
Database field nameEntryID 
SQL Database typeCHAR(12) 
Part of primary Keyyes 
Foreign Key on table, columnChem_shift_reference, Entry_ID 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
PromptEntry ID  
Examples
Help text 

_Chem_shift_ref.Chem_shift_reference_ID (ChemShiftReferenceID)

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NMR-STAR tag name_Chem_shift_ref.Chem_shift_reference_ID 
DescriptionNMR-STAR name: _Chem_shift_ref.Chem_shift_reference_ID
Pointer to '_Chem_shift_reference.ID'  
Database field nameChemShiftReferenceID 
SQL Database typeINTEGER 
Part of primary Keyyes 
Foreign Key on table, columnChem_shift_reference, ID 
Saveframe ID no 
Row Indexno 
Secondary Indexno 
Internal Flagno 
Nulls allowed in database?yes 
PromptChem shift reference ID  
Examples
Help text