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Standard Data Model

This page provides comprehensive information about the structure and components of the data model, including detailed descriptions of the types and their properties, information on enumerations, and an overview of the ontologies used and their associated prefixes. Below, you will find a graph that visually represents the overall structure of the data model.

Graph 
flowchart TB
    standard(Standard)
    sample(Sample)
    calibrationmodel(CalibrationModel)
    calibrationrange(CalibrationRange)
    fitstatistics(FitStatistics)
    parameter(Parameter)
    unitdefinition(UnitDefinition)
    baseunit(BaseUnit)
    unittype(UnitType)
    standard(Standard) --> unitdefinition(UnitDefinition)
    standard(Standard) --> sample(Sample)
    standard(Standard) --> calibrationmodel(CalibrationModel)
    sample(Sample) --> unitdefinition(UnitDefinition)
    calibrationmodel(CalibrationModel) --> parameter(Parameter)
    calibrationmodel(CalibrationModel) --> calibrationrange(CalibrationRange)
    calibrationmodel(CalibrationModel) --> fitstatistics(FitStatistics)
    unitdefinition(UnitDefinition) --> baseunit(BaseUnit)
    baseunit(BaseUnit) --> unittype(UnitType)

    click standard "#standard" "Go to Standard"
    click sample "#sample" "Go to Sample"
    click calibrationmodel "#calibrationmodel" "Go to CalibrationModel"
    click calibrationrange "#calibrationrange" "Go to CalibrationRange"
    click fitstatistics "#fitstatistics" "Go to FitStatistics"
    click parameter "#parameter" "Go to Parameter"
    click unitdefinition "#unitdefinition" "Go to UnitDefinition"
    click baseunit "#baseunit" "Go to BaseUnit"
    click unittype "#unittype" "Go to UnitType"

Types

Standard

The contains information on the molecule for which the calibration was performed, its standard measurements, measurement conditions, as well as the fitted calibration model.

molecule_id* string

  • URI of the molecule (e.g. PubChem or ChEBI).

ph* float

  • pH value of the solution.

temperature* float

  • Temperature during calibration.

temp_unit* UnitDefinition

  • Temperature unit.

retention_time float

  • Retention time of the molecule in minutes.

wavelength float

  • Detection wavelength in nm.

molecule_name string

  • Name of the molecule.

samples list[Sample]

  • Measured signal, at a given concentration of the molecule.

result CalibrationModel

  • The model which was used for concentration determination.

Sample

A describes individual measured signal-concentration pairs of a molecule.

concentration* float

  • Concentration of the molecule.

conc_unit* UnitDefinition

  • Concentration unit.

signal* float

  • Measured signals at a given concentration of the molecule.

CalibrationModel

The describes the calibration model which was fitted to the calibration data. The calibration model consists of the signal law and parameters of the equation. The calibration range defines the concentration and signal bounds in which the calibration model is valid.

name* string

  • Name of the calibration model.

molecule_id string

  • ID of the molecule like ChEBI ID.

signal_law string

  • Law describing the signal intensity as a function of the concentration.

parameters list[Parameter]

  • Parameters of the calibration equation.

was_fitted boolean

  • Indicates if the model was fitted to the data.

  • Default: false

calibration_range CalibrationRange

  • Concentration and signal bounds in which the calibration model is valid.

statistics FitStatistics

  • Fit statistics of the calibration model.

CalibrationRange

THe defines the concentration and signal bounds in which the calibration model is valid.

conc_lower float

  • Lower concentration bound of the model.

conc_upper float

  • Upper concentration bound of the model.

signal_lower float

  • Lower signal bound of the model.

signal_upper float

  • Upper signal bound of the model.

FitStatistics

The contains statistical parameters of the fitted calibration model.

aic float

  • Akaike information criterion.

bic float

  • Bayesian information criterion.

r2 float

  • Coefficient of determination.

rmsd float

  • Root mean square deviation.

Parameter

A describes the value, standard error, and bounds of a parameter which is part of the signal law.

symbol string

  • Name of the parameter.

value float

  • Value of the parameter.

init_value float

  • Initial value of the parameter.

stderr float

  • 1-sigma standard error of the parameter.

lower_bound float

  • Lower bound of the parameter prior to fitting.

upper_bound float

  • Upper bound of the parameter prior to fitting.

UnitDefinition

Represents a unit definition that is based on the SI unit system.

id string

  • Unique identifier of the unit definition.

name string

  • Common name of the unit definition.

base_units list[BaseUnit]

  • Base units that define the unit.

BaseUnit

Represents a base unit in the unit definition.

kind* UnitType

  • Kind of the base unit (e.g., meter, kilogram, second).

exponent* integer

  • Exponent of the base unit in the unit definition.

multiplier float

  • Multiplier of the base unit in the unit definition.

scale float

  • Scale of the base unit in the unit definition.

Enumerations

UnitType

Alias Value
AMPERE ampere
AVOGADRO avogadro
BECQUEREL becquerel
CANDELA candela
CELSIUS celsius
COULOMB coulomb
DIMENSIONLESS dimensionless
FARAD farad
GRAM gram
GRAY gray
HENRY henry
HERTZ hertz
ITEM item
JOULE joule
KATAL katal
KELVIN kelvin
KILOGRAM kilogram
LITRE litre
LUMEN lumen
LUX lux
METRE metre
MOLE mole
NEWTON newton
OHM ohm
PASCAL pascal
RADIAN radian
SECOND second
SIEMENS siemens
SIEVERT sievert
STERADIAN steradian
TESLA tesla
VOLT volt
WATT watt
WEBER weber