CIF_RAMAN

Version: 0.3.2 (2018-03-27)

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:

Value	Description
experimental	Raman spectrum was determined in a Raman spectrum measurement experiment.
theoretical	Raman 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

Value is a unique key to a set of RAMAN_COMPLEMENTARY items in a looped list.

_raman_complementary.method

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

Values:

Value	Description
XRD	X-ray diffraction.
EDX	Energy dispersive X-ray.
XRF	X-ray fluorescence.
SIMS	Secondary ion mass spectrometry.
FTIR	Fourier transform infrared spectroscopy.
NIR	Near infrared.
Mössbauer	Mössbauer spectroscopy.
chemical_analysis	Chemical analysis.
other	Determined 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

Value is a unique key to a set of RAMAN_PREDICTION items in a looped list.

_raman_prediction.method

The analysis method used to predict the active bands.

Values:

Value	Description
factor_group_theory	Factor group theory.
DFT	Density functional theory.
DFPT	Density functional perturbation theory.
other	Determined 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:

Value	Description
air	Air.
reducing_conditions	Reducing conditions.
other	Environment 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:

Value	Description
no	Background subtraction was not applied.
n	Abbreviation for "no".
yes	Background subtraction was applied.
y	Abbreviation 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:

Value	Description
no	Baseline correction was not applied.
n	Abbreviation for "no".
yes	Baseline correction was applied.
y	Abbreviation 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 spectra range.

Units: reciprocal_centimetres

_raman_measurement.range_max

The maximum of the Raman spectra 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:

Value	Description
argon-krypton	Argon-krypton laser.
argon	Argon laser.
krypton	Krypton laser.
helium-neon	Helium-neon laser.
xenon	Xenon laser.
nitrogen	Nitrogen laser.
excimer	Excimer laser.
helium-cadium	Helium-cadium laser.
helium-mercury	Helium-mercury laser.
helium-selenium	Helium-selenium laser.
helium-silver	Helium-silver laser.
strontium_vapor	Strontium vapor laser.
gold_vapor	Gold vapor laser.
manganese	Manganese laser.
ruby	Ruby laser.
titanium-sapphire	Titanium-sapphire laser.
cerium	Cerium laser.
chromium	Chromium laser.
other	Type 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.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:

Value	Description
simple	Simple.
triple	Triple.
other	Type 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:

Value	Description
unoriented	Unoriented.
Z(XX)Z	Laser polarized parallel to the x axis; analyzer set to pass the x axis polarized light.
Z(YY)Z	Laser polarized parallel to the y axis; analyzer set to pass the y axis polarized light.
Z(XY)Z	Laser polarized parallel to the x axis; analyzer set to pass the y axis polarized light.
Z(YX)Z	Laser polarized parallel to the y axis; analyzer set to pass the x axis polarized light.
X(ZZ)X	Laser polarized parallel to the z axis; analyzer set to pass the z axis polarized light.
X(YY)X	Laser polarized parallel to the y axis; analyzer set to pass the y axis polarized light.
X(ZY)X	Laser polarized parallel to the z axis; analyzer set to pass the y axis polarized light.
X(YZ)X	Laser polarized parallel to the y axis; analyzer set to pass the z axis polarized light.
Y(XX)Y	Laser polarized parallel to the x axis; analyzer set to pass the x axis polarized light.
Y(ZZ)Y	Laser polarized parallel to the z axis; analyzer set to pass the z axis polarized light.
Y(XZ)Y	Laser polarized parallel to the x axis; analyzer set to pass the z axis polarized light.
Y(ZX)Y	Laser 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:

Value	Description
microscope	Microscope.
optical_fiber	Optical fiber.
none	None.
other	Type 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:

Value	Description
dispersive	Dispersive.
FT	Fourier transform.
other	Type 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

Value is a unique key to a set of RAMAN_MEASUREMENT_DEVICE_CALIBRATION items in a looped list.

_raman_measurement_device_calibration.standard

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

Values:

Value	Description
silicon_wafer	Silicon wafer.
diamond	Diamond.
1,4_bis_(2-methylstyryl)_benzene	1,4 bis (2-methylstyryl) benzene.
calcite	Calcite
4-acetamidophenol	4-acetamidophenol.
benzonitrile	Benzonitrile.
cyclohexane	Cyclohexane.
polystyrene	Polystyrene.
indene	Indene.
neon_lamp	Neon lamp.
carbon_tertrachloride	Carbon tertrachloride.
other	Calibration 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.