CIF_RAMAN

Version: 0.3.5 (2019-03-14)

  1. RAMAN_DETERMINATION
    1. _raman_determination.method
  2. RAMAN_COMPLEMENTARY
    1. _raman_complementary.id
    2. _raman_complementary.method
    3. _raman_complementary.method_details
  3. RAMAN_PREDICTION
    1. _raman_prediction.id
    2. _raman_prediction.method
    3. _raman_prediction.method_details
    4. _raman_prediction.active_bands
    5. _raman_prediction.mode_count
  4. RAMAN_SPECTRUM
    1. _raman_spectrum.raman_shift
    2. _raman_spectrum.intensity
    3. _raman_spectrum.raw_intensity
    4. _raman_spectrum.intensity_background
    5. _raman_spectrum.intensity_baseline
  5. RAMAN_MEASUREMENT
    1. _raman_measurement.environment
    2. _raman_measurement.environment_details
    3. _raman_measurement.datetime_initiated
    4. _raman_measurement.datetime_terminated
    5. _raman_measurement.pressure
    6. _raman_measurement.temperature
    7. _raman_measurement.background_subtraction
    8. _raman_measurement.background_subtraction_details
    9. _raman_measurement.baseline_correction
    10. _raman_measurement.baseline_correction_details
    11. _raman_measurement.integration_time
    12. _raman_measurement.range_min
    13. _raman_measurement.range_max
  6. RAMAN_MEASUREMENT_DEVICE
    1. _raman_measurement_device.location
    2. _raman_measurement_device.company
    3. _raman_measurement_device.model
    4. _raman_measurement_device.serial_number
    5. _raman_measurement_device.details
    6. _raman_measurement_device.excitation_laser_type
    7. _raman_measurement_device.excitation_laser_type_details
    8. _raman_measurement_device.excitation_laser_wavelength
    9. _raman_measurement_device.resolution
    10. _raman_measurement_device.configuration
    11. _raman_measurement_device.configuration_details
    12. _raman_measurement_device.power_on_sample
    13. _raman_measurement_device.direction_polarization
    14. _raman_measurement_device.spot_size
    15. _raman_measurement_device.diffraction_grating
    16. _raman_measurement_device.optics_type
    17. _raman_measurement_device.optics_type_details
    18. _raman_measurement_device.microscope_system
    19. _raman_measurement_device.microscope_system_details
    20. _raman_measurement_device.microscope_objective_magnification
    21. _raman_measurement_device.microscope_numerical_aperture
  7. RAMAN_MEASUREMENT_DEVICE_CALIBRATION
    1. _raman_measurement_device_calibration.id
    2. _raman_measurement_device_calibration.standard
    3. _raman_measurement_device_calibration.standard_details
  8. RAMAN_THEORETICAL
  9. RAMAN_THEORETICAL_MODEL
    1. _raman_theoretical_model.pressure
    2. _raman_theoretical_model.temperature
    3. _raman_theoretical_model.excitation_laser_wavelength
  10. RAMAN_THEORETICAL_MODE
    1. _raman_theoretical_mode.shift
    2. _raman_theoretical_mode.symmetry
    3. _raman_theoretical_mode.intensity
  11. RAMAN_THEORETICAL_SPECTRUM
    1. _raman_theoretical_spectrum.raman_shift
    2. _raman_theoretical_spectrum.intensity

RAMAN_DETERMINATION

Data items in the RAMAN_DETERMINATION category record details about the origin of the spectrum data.

_raman_determination.method

The name of the method (or a class of methods) that was used to determine the Raman spectrum.

Values:

ValueDescription
experimentalRaman spectrum was determined in a Raman spectrum measurement experiment.
theoreticalRaman spectrum was determined using theoretical prediction calculations.

RAMAN_COMPLEMENTARY

Data items in the RAMAN_COMPLEMENTARY category record details about the methods that were used to approve the collected Raman spectrum data.

_raman_complementary.id

Unique identifier asigned to a set of data items belonging to the RAMAN_COMPLEMENTARY category.

_raman_complementary.method

The name of the method that was used to approve the spectrum.

Values:

ValueDescription
XRDX-ray diffraction.
EDXEnergy dispersive X-ray.
XRFX-ray fluorescence.
SIMSSecondary ion mass spectrometry.
FTIRFourier transform infrared spectroscopy.
NIRNear infrared.
MössbauerMössbauer spectroscopy.
chemical_analysisChemical analysis.
otherDetermined by a technique not in this list.

_raman_complementary.method_details

Human-readable description of the method used given as the _raman_complementary.method data item value.

RAMAN_PREDICTION

Data items in the RAMAN_PREDICTION category record the results of the Raman spectrum predictions.

_raman_prediction.id

Unique identifier asigned to a set of data items belonging to the RAMAN_PREDICTION category.

_raman_prediction.method

The analysis method used to predict the active bands.

Values:

ValueDescription
factor_group_theoryFactor group theory.
DFTDensity functional theory.
DFPTDensity functional perturbation theory.
otherDetermined by a technique not in this list.

_raman_prediction.method_details

Human-readable description of the method used given as the _raman_prediction.method data item value.

_raman_prediction.active_bands

Machine parsable expression of the predicted active bands.

_raman_prediction.mode_count

The number of predicted active band modes.

RAMAN_SPECTRUM

Data items in the RAMAN_SPECTRUM category record the results of the Raman spectrum measurements.

_raman_spectrum.raman_shift

The difference between the measured frequency of scattered light and the incident light beam.

Units: reciprocal_centimetres

_raman_spectrum.intensity

The final intensity of the associated Raman shift after the background subtraction and baseline correction operations. It is equal to the _raman_spectrum.raw_intensity data item value if neither background subtraction nor baseline correction operations were carried out.

Units: arbitrary_units

_raman_spectrum.raw_intensity

The intensity of the associated Raman shift before applying the background subtraction or baseline correction. This is the value that is received directly from the measuring device.

Units: arbitrary_units

_raman_spectrum.intensity_background

The intensity background subtraction value of the associated Raman shift.

Units: arbitrary_units

_raman_spectrum.intensity_baseline

The intensity baseline correction value of the associated Raman shift.

Units: arbitrary_units

RAMAN_MEASUREMENT

The CATEGORY of data items that specify the overall spectral measurement information.

_raman_measurement.environment

The environment that the measurement was conducted in.

Values:

ValueDescription
airAir.
reducing_conditionsReducing conditions.
otherEnvironment not in this list.

Default value: 'air'

_raman_measurement.environment_details

Human-readable description of the measurement environment given as the _raman_measurement.environment data item value.

_raman_measurement.datetime_initiated

The date and time (timestamp) recorded at the start of the measurement experiment. The timestamp should preferably be expressed as specified in RFC 3339, however, a date only time (YYYY-MM-DD) is also acceptable.

_raman_measurement.datetime_terminated

The date and time (timestamp) recorded at the end of the measurement experiment. The timestamp should preferably be expressed as specified in RFC 3339, however, a date only time (YYYY-MM-DD) is also acceptable.

_raman_measurement.pressure

The pressure at which the sample was measured.

Units: kilopascals

_raman_measurement.temperature

The temperature at which the sample was measured.

Units: kelvins

_raman_measurement.background_subtraction

Code that specifies if the background subtraction has been applied.

Values:

ValueDescription
noBackground subtraction was not applied.
nAbbreviation for "no".
yesBackground subtraction was applied.
yAbbreviation for "yes".

_raman_measurement.background_subtraction_details

Human-readable description of the background subtraction that has been applied.

_raman_measurement.baseline_correction

Code that specifies if the baseline correction has been applied.

Values:

ValueDescription
noBaseline correction was not applied.
nAbbreviation for "no".
yesBaseline correction was applied.
yAbbreviation for "yes".

_raman_measurement.baseline_correction_details

Human-readable description of the baseline correction that has been applied.

_raman_measurement.integration_time

The exposure time spent acquiring a single Raman spectrum.

Units: seconds

_raman_measurement.range_min

The minimum of the Raman spectrum range.

Units: reciprocal_centimetres

_raman_measurement.range_max

The maximum of the Raman spectrum range.

Units: reciprocal_centimetres

RAMAN_MEASUREMENT_DEVICE

The CATEGORY of data items that specify the Raman measurement device information.

_raman_measurement_device.location

The physical location of the device at the time of the measurement.

_raman_measurement_device.company

The name of the company that produced the measuring device.

_raman_measurement_device.model

The model of the the measuring device.

_raman_measurement_device.serial_number

The serial number of the the measuring device.

_raman_measurement_device.details

Human-readable description of the measurement device.

_raman_measurement_device.excitation_laser_type

The type of measurement device excitation laser.

Values:

ValueDescription
argon-kryptonArgon-krypton laser.
argonArgon laser.
kryptonKrypton laser.
helium-neonHelium-neon laser.
xenonXenon laser.
nitrogenNitrogen laser.
excimerExcimer laser.
helium-cadiumHelium-cadium laser.
helium-mercuryHelium-mercury laser.
helium-seleniumHelium-selenium laser.
helium-silverHelium-silver laser.
strontium_vaporStrontium vapor laser.
gold_vaporGold vapor laser.
manganeseManganese laser.
rubyRuby laser.
titanium-sapphireTitanium-sapphire laser.
ceriumCerium laser.
chromiumChromium laser.
otherType of excitation laser not in this list.

_raman_measurement_device.excitation_laser_type_details

Human-readable description of the measurement device excitation laser type given as the _raman_measurement_device.excitation_laser_type data item value.

_raman_measurement_device.excitation_laser_wavelength

The wavelength of the measurement device excitation laser.

Units: nanometres

_raman_measurement_device.resolution

The resolution of the measurement device.

Units: reciprocal_centimetres

_raman_measurement_device.configuration

The configuration of the measurement device.

Values:

ValueDescription
simpleSimple.
tripleTriple.
otherType of configuration not in this list.

_raman_measurement_device.configuration_details

Human-readable description of the device configuration given as the _raman_measurement_device.configuration data item value.

_raman_measurement_device.power_on_sample

The power that was used on the sample by the measurement device.

Units: milliwatts

_raman_measurement_device.direction_polarization

Propagation and polarization directions of the measurement device in Porto's notation. This notation expresses the orientation of the crystal frame with respect to the polarization directions of the laser for both the exciting and the analyzed beams.

Values:

ValueDescription
unorientedUnoriented.
Z(XX)ZLaser polarized parallel to the x axis; analyzer set to pass the x axis polarized light.
Z(YY)ZLaser polarized parallel to the y axis; analyzer set to pass the y axis polarized light.
Z(XY)ZLaser polarized parallel to the x axis; analyzer set to pass the y axis polarized light.
Z(YX)ZLaser polarized parallel to the y axis; analyzer set to pass the x axis polarized light.
X(ZZ)XLaser polarized parallel to the z axis; analyzer set to pass the z axis polarized light.
X(YY)XLaser polarized parallel to the y axis; analyzer set to pass the y axis polarized light.
X(ZY)XLaser polarized parallel to the z axis; analyzer set to pass the y axis polarized light.
X(YZ)XLaser polarized parallel to the y axis; analyzer set to pass the z axis polarized light.
Y(XX)YLaser polarized parallel to the x axis; analyzer set to pass the x axis polarized light.
Y(ZZ)YLaser polarized parallel to the z axis; analyzer set to pass the z axis polarized light.
Y(XZ)YLaser polarized parallel to the x axis; analyzer set to pass the z axis polarized light.
Y(ZX)YLaser polarized parallel to the z axis; analyzer set to pass the x axis polarized light.

_raman_measurement_device.spot_size

The spot size of the device.

Units: micrometres

_raman_measurement_device.diffraction_grating

The diffraction grating of the device.

Units: lines_per_millimetre

_raman_measurement_device.optics_type

The type of the measurement device optics that was used to focus the primary laser beam onto the sample and/or to collect the scattered radiation.

Values:

ValueDescription
microscopeMicroscope.
optical_fiberOptical fiber.
noneNone.
otherType of optics not in this list.

_raman_measurement_device.optics_type_details

Human-readable description of the measurement device type given as the _raman_measurement_device.optics_type data item value.

_raman_measurement_device.microscope_system

The microscope system of the measurement device.

Values:

ValueDescription
dispersiveDispersive.
FTFourier transform.
otherType of microscope system not in this list.

_raman_measurement_device.microscope_system_details

Human-readable description of the microscope system given as the _raman_measurement_device.microscope_system data item value.

_raman_measurement_device.microscope_objective_magnification

The magnification of the microscope objective.

Units: none

_raman_measurement_device.microscope_numerical_aperture

The numerical aperture of the microscope.

Units: none

RAMAN_MEASUREMENT_DEVICE_CALIBRATION

Data items in the RAMAN_MEASUREMENT_DEVICE_CALIBRATION category record details about the calibration of the measuring device.

_raman_measurement_device_calibration.id

Unique identifier asigned to a set of data items belonging to the RAMAN_MEASUREMENT_DEVICE_CALIBRATION category.

_raman_measurement_device_calibration.standard

Type of material that was used in the calibration of the device.

Values:

ValueDescription
silicon_waferSilicon wafer.
diamondDiamond.
1,4_bis_(2-methylstyryl)_benzene1,4 bis (2-methylstyryl) benzene.
calciteCalcite
4-acetamidophenol4-acetamidophenol.
benzonitrileBenzonitrile.
cyclohexaneCyclohexane.
polystyrenePolystyrene.
indeneIndene.
neon_lampNeon lamp.
carbon_tertrachlorideCarbon tertrachloride.
otherCalibration standard material not in this list.

_raman_measurement_device_calibration.standard_details

Human-readable description of the material used in the calibration given as the _raman_measurement_device_calibration.standard data item value.

RAMAN_THEORETICAL

Data items in the RAMAN_THEORETICAL category record details about a calculated Raman spectra.

RAMAN_THEORETICAL_MODEL

Data items in the RAMAN_THEORETICAL_MODEL category record the parameters used in calculations of the theoretical spectra.

_raman_theoretical_model.pressure

The pressure at which the sample was calculated.

Units: kilopascals

_raman_theoretical_model.temperature

The temperature at which the sample was measured.

Units: kelvins

_raman_theoretical_model.excitation_laser_wavelength

The wavelength of the device excitation laser.

Units: nanometres

RAMAN_THEORETICAL_MODE

Data items in the RAMAN_THEORETICAL_MODE category record details about the modes of the theoretical spectra.

_raman_theoretical_mode.shift

The calculated modes frequency.

Units: reciprocal_centimetres

_raman_theoretical_mode.symmetry

The symmetry of the frequency calculated modes.

_raman_theoretical_mode.intensity

The final intensity of the associated Raman mode shift.

Units: arbitrary_units

RAMAN_THEORETICAL_SPECTRUM

Data items in the RAMAN_THEORETICAL_SPECTRUM category record the results of the calculated Raman spectrum.

_raman_theoretical_spectrum.raman_shift

The difference between the calculated frequency of scattered light and the incident light beam.

Units: reciprocal_centimetres

_raman_theoretical_spectrum.intensity

The final intensity of the associated Raman shift.

Units: arbitrary_units