CIF_RAMAN

Version: 0.2.1 (2017-11-08)

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.name

The name of the the measuring 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

The direction polarization of the measurement device.

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 type 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.