2.3.3.3.64. NXchemical_composition

Status:

base class (contribution), extends NXobject

Description:

(Chemical) composition of a sample or a set of things.

Symbols:

The symbols used in the schema to specify e.g. dimensions of arrays.

n: The number of samples or things.

Groups cited:

NXatom

Structure:

normalization: (optional) NX_CHAR

Reporting compositions as atom and weight percent yields both ...

Reporting compositions as atom and weight percent yields both dimensionless quantities but their conceptual interpretation differs. A normalization based on atom_percent counts relative to the total number of atoms which are of a particular type. By contrast, weight_percent normalization factorizes in the respective mass of the elements. Software libraries that work with units (like pint in Python) are challenged by these differences as at.-% and wt.-% are both fractional quantities.

Any of these values: atom_percent | weight_percent

total: (optional) NX_NUMBER (Rank: 1, Dimensions: [n]) {units=NX_UNITLESS}

Total based on which composition information is normalized.

ELEMENT: (optional) NXatom

Instances names for groups should use the chemical symbol of ...

Instances names for groups should use the chemical symbol of the element as it is defined in the periodic table.

count: (optional) NX_NUMBER (Rank: 1, Dimensions: [n]) {units=NX_UNITLESS}

Count or weight which, when divided by total yields the composition ...

Count or weight which, when divided by total yields the composition of this element, isotope, molecule, or ion.

composition: (optional) NX_FLOAT {units=NX_DIMENSIONLESS}

Composition value for the element/ion referred to under name. ...

Composition value for the element/ion referred to under name. Composition is reported either normalized for atomic or weight percent. The field normalization should be used to communicate this explicitly. Composition should be reported consistently for all instances ELEMENT.

composition_error: (recommended) NX_FLOAT {units=NX_DIMENSIONLESS}

Magnitude of the standard deviation of the composition.

Hypertext Anchors

List of hypertext anchors for all groups, fields, attributes, and links defined in this class.

NXDL Source:

https://github.com/FAIRmat-NFDI/nexus_definitions/tree/fairmat/contributed_definitions/NXchemical_composition.nxdl.xml