diff --git a/cif_pow.dic b/cif_pow.dic index fe53c72..5c278d8 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3121,13 +3121,13 @@ save_pd_calib.2theta_off_point _definition.id '_pd_calib.2theta_off_point' _definition_replaced.id 1 - _definition_replaced.by '_pd_calib_xcoord.2theta_nominal' + _definition_replaced.by '_pd_calib_xcoord.nominal_2theta' _alias.definition_id '_pd_calib_2theta_off_point' - _definition.update 2023-06-05 + _definition.update 2025-06-28 _description.text ; - This item is deprecated. Please see _pd_calib_xcoord.2theta_nominal. + This item is deprecated. Please see _pd_calib_xcoord.nominal_2theta. The nominal 2θ value to which the offset given in _pd_calib.2theta_offset applies. @@ -3148,13 +3148,13 @@ save_pd_calib.2theta_offset _definition.id '_pd_calib.2theta_offset' _definition_replaced.id 1 - _definition_replaced.by '_pd_calib_xcoord.2theta_offset' + _definition_replaced.by . _alias.definition_id '_pd_calib_2theta_offset' - _definition.update 2023-06-05 + _definition.update 2025-06-28 _description.text ; - This item is deprecated. Please see _pd_calib_xcoord.2theta_offset. + This item is deprecated. Please see _pd_calib_xcoord.actual_2theta. _pd_calib.2theta_offset defines an offset angle (in degrees) used to calibrate 2θ (as defined in _pd_meas.2theta_*). @@ -3178,12 +3178,12 @@ save_pd_calib.2theta_offset_su _definition.id '_pd_calib.2theta_offset_su' _definition_replaced.id 1 - _definition_replaced.by '_pd_calib_xcoord.2theta_offset_su' + _definition_replaced.by . - _definition.update 2023-06-05 + _definition.update 2025-06-28 _description.text ; - This item is deprecated. Please see _pd_calib_xcoord.2theta_offset_su. + This item is deprecated. Please see _pd_calib_xcoord.actual_2theta_su. Standard uncertainty of _pd_calib.2theta_offset. ; @@ -3201,12 +3201,12 @@ save_pd_calib_offset.detector_id _definition.id '_pd_calib_offset.detector_id' _definition_replaced.id 1 - _definition_replaced.by '_pd_calib_xcoord_overall.detector_id' + _definition_replaced.by '_pd_calib_xcoord.detector_id' - _definition.update 2023-06-05 + _definition.update 2025-06-28 _description.text ; - This item is deprecated. Please see _pd_calib_xcoord_overall.detector_id. + This item is deprecated. Please see _pd_calib_xcoord.detector_id. The detector to which the offset values relate. As a default value is defined, the detector id may be @@ -3291,9 +3291,9 @@ save_pd_calib_std.detector_id _definition_replaced.id _definition_replaced.by 1 '_pd_calib_detected_intensity.detector_id' - 2 '_pd_calib_xcoord_overall.detector_id' + 2 '_pd_calib_xcoord.detector_id' - _definition.update 2023-06-09 + _definition.update 2025-06-28 _description.text ; This item is deprecated. Please see _pd_calib_detected_intensity.detector_id @@ -3390,201 +3390,538 @@ save_PD_CALIB_XCOORD _definition.id PD_CALIB_XCOORD _definition.scope Category _definition.class Loop - _definition.update 2023-06-10 + _definition.update 2025-06-19 _description.text ; - This section defines the parameters used for the calibration of the - X-coordinate axis of the instrument used directly or indirectly in the - interpretation of this data set; that is, 2\q, time-of-flight, or - position. + This category allows for the calibration of various X-coordinate axes + used in powder diffraction data sets by mapping a nominal X-coordinate + value to an actual X-coordinate value. + + Supported X-coordinate axes include: + - 2theta + - d-spacing + - detected energy + - incident energy + - position + - Q (momentum transfer) + - time-of-flight + - wavelength + - channel number - Calibration is carried out be adding the offset value: + This mapping would usually be used to correct for systematic errors in + the X-coordinate axis, such as those caused by miscalibration of the + instrument, eg mapping measured 2\q values to corrected 2\q values, or to + provide a calibration for mapping a detector channel number to an actual + detected energy, d-spacing, or momentum transfer value. - X-coord~calibrated~ = X-coord~meas~ + X-coord~offset~ + In general, any number of nominal-to-actual calibrations dould be + provided. Each line in the loop fixes the mapping from a nominal + value to an actual value. In essence, this is a machine-readable table + of values that would otherwise be given in a human-readable equation + in _pd_calibration.equation. - For cases where the offset value is not a constant, but rather varies - with X-coordinate, a set of offset values is supplied in a loop. In this - case, the value where the offset has been determined can be specified as - _pd_calib_xcoord.*_nominal. These values may need to be interpolated to - be applied to their respective diffractograms. + Every datapoint in a diffractogram to be calibrated may not have an + equivalent value in the calibration table. In this case, an + interpolation must be made to obtain a value for each data point. - Alternatively, if the offset has been determined at each measurement - point in the diffractogram, _pd_calib_xcoord.point_id may be used to - specify the offset on a per-point basis. + This category is not designed to correct for misaligned specimens - see + _pd_proc.* for the related X-coordinate data names. + + See also PD_CALIB_XCOORD_OVERALL. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_XCOORD loop_ _category_key.name - '_pd_calib_xcoord.diffractogram_id' '_pd_calib_xcoord.id' + '_pd_calib_xcoord.overall_id' loop_ _description_example.case _description_example.detail ; - _pd_diffractogram.id A_DIFFRACTION_PATTERN + data_calibrationinformation + _pd_diffractogram.id CALIBRATION_DIFFRACTOGRAM + _pd_diffractogram.instr_id INSTRUMENT_1 + _pd_calib_xcoord_overall.id main_calibration + _pd_calib_xcoord_overall.diffractogram_id CALIBRATION_DIFFRACTOGRAM + + loop_ + _pd_calib_xcoord.id + _pd_calib_xcoord.nominal_2theta + _pd_calib_xcoord.actual_2theta + a 10.01 10.011 + b 10.03 10.032 + c 10.05 10.053 + d 10.07 10.074 + # ... + + loop_ + _pd_data.point_id + _pd_meas.2theta_scan + _pd_proc.2theta_corrected + _pd_meas.counts_total + _pd_calc.intensity_total + 1 10.01 10.011 1234 1234.1 + 2 10.03 10.033 1235 1235.3 + 3 10.05 10.055 1352 1236.5 + 4 10.07 10.077 1324 1237.7 + # ... + + data_unknownsample + _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM + _pd_diffractogram.instr_id INSTRUMENT_1 + + loop_ + _pd_data.point_id + _pd_meas.2theta_scan + _pd_proc.2theta_corrected + _pd_meas.counts_total + A 10.02 10.022 3134 + B 10.04 10.044 3335 + C 10.06 10.066 3452 + D 10.08 10.088 3324 + # ... +; +; + The the data block "calibrationinformation", A diffractogram + identified as "CALIBRATION_DIFFRACTOGRAM", was collected on + the instrument identified as "INSTRUMENT_1", to act as a + calibration standard for the 2θ axis. + + The measured and processed 2θ values from the resultant analysis + were taken as the nominal and actual values, respectively, for + the calibration. These values can be used to calibrate the + 2θ axis of other diffractograms collected on the same + instrument. + + The calibration is given the overall id of 'main_calibration', to + link the source of the calibration to the individual loop values. + + The data block "unknownsample" contains a diffractogram + identified as "UNKNOWN_DIFFRACTOGRAM", which was collected on the + same instrument, "INSTRUMENT_1". To check if any X-coordinate + calibration is available, the instrument id "INSTRUMENT_1" is compared + against any entries in _pd_calib_xcoord_overall.diffractogram_id + and if a match is found, the X-coordinate calibration could be used + to correct the _pd_meas.2theta_scan values in the loop by either direct + value replacement, or an interpolation. +; +; + _pd_diffractogram.id TOF_STD + _pd_diffractogram.instr_id tof-instrument-1 + _pd_calib_xcoord_overall.id tof-calibration + _pd_calib_xcoord_overall.diffractogram_id TOF_STD + loop_ - _pd_calib_xcoord.point_id - _pd_calib_xcoord.2theta_offset - 1 0.01 - 2 0.01 - 3 0.02 - 4 0.02 + _pd_calib_xcoord.id + _pd_calib_xcoord.detector_id + _pd_calib_xcoord.nominal_time_of_flight + _pd_calib_xcoord.actual_d_spacing + 1 A 1110.301000 1.489225 + 2 A 1114.742200 1.495170 + 3 A 1119.201170 1.501138 + 4 A 1123.677980 1.507131 ... - loop_ - _pd_data.point_id - _pd_meas.2theta_scan - _pd_meas.counts_total - _pd_calc.intensity_total - 1 10.01 1234 1234.1 - 2 10.03 1235 1235.3 - 3 10.05 1352 1236.5 - 4 10.07 1324 1237.7 + loop_ + _pd_data.id + _pd_meas.detector_id + _pd_meas.time_of_flight + _pd_proc.d_spacing + _pd_proc.intensity_total + _pd_calc.intensity_total + i A 1110.301000 1.489225 0.600083 0.553025 + ii A 1114.742200 1.495170 0.635318 0.571286 + iii A 1119.201170 1.501138 0.646909 0.593895 + iv A 1123.677980 1.507131 0.655807 0.620014 ... ; ; - Calibration offset values are provided for each data point in the - diffractogram. + A diffractogram identified as "TOF_STD" was collected on the + instrument identified as "tof-instrument-1" to act as a + calibration standard to allow the calculation of d-spacing from + time-of-flight. The measured TOF and processed d-spacing values + from the resultant analysis are taken as the nominal and actual + values, respectively, for the calibration. + + The calibration is given the overall id of 'tof-calibration', to + allow other diffractograms to refer to it. ; ; - _pd_diffractogram.id A_DIFFRACTION_PATTERN + _pd_diffractogram.id SAMPLE_1 + _pd_diffractogram.instr_id tof-instrument-1 + loop_ - _pd_calib_xcoord.id - _pd_calib_xcoord.2theta_nominal - _pd_calib_xcoord.2theta_offset - a 10.00 0.01 - b 12.00 0.02 - c 14.00 0.03 - d 16.00 0.04 + _pd_data.id + _pd_meas.detector_id + _pd_meas.time_of_flight + _pd_proc.intensity_total + 1 A 1137.216120 0.746836 + 2 A 1141.764990 0.728226 + 3 A 1146.332050 0.734770 + 4 A 1150.917370 0.767760 ... +; +; + A diffractogram identified as "SAMPLE_1" was collected on the + instrument identified as "tof-instrument-1". Knowing the instrument + and detector id values, the correct calibration can be found + by looking up the _pd_instr.id value associated with the diffractogram + id recorded in _pd_calib_xcoord_overall.diffractogram_id, and then + the detector id value associated with the _pd_calib_xcoord_overall.id + value in the loop. +; - loop_ - _pd_data.point_id - _pd_meas.2theta_scan - _pd_meas.counts_total - _pd_calc.intensity_total - 1 10.01 1234 1234.1 - 2 10.03 1235 1235.3 - 3 10.05 1352 1236.5 - 4 10.07 1324 1237.7 - ... +save_ + +save_pd_calib_xcoord.actual_2theta + + _definition.id '_pd_calib_xcoord.actual_2theta' + _definition.update 2025-06-19 + _description.text ; + The actual 2\q value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; - Calibration offsets and the nominal 2\q values to which they apply are - listed, along with the diffraction pattern to which they apply. With - the given calibration data, an interpolation must be made to obtain a - value for each data point. + _name.category_id pd_calib_xcoord + _name.object_id actual_2theta + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range -180.0:180.0 + _units.code degrees + +save_ + +save_pd_calib_xcoord.actual_2theta_su + + _definition.id '_pd_calib_xcoord.actual_2theta_su' + _definition.update 2025-06-19 + _description.text ; + Standard uncertainty of _pd_calib_xcoord.actual_2theta. ; - loop_ - _pd_calib_xcoord_overall.id - _pd_calib_xcoord_overall.detector_id - _pd_calib_xcoord_overall.diffractogram_id - _pd_calib_xcoord_overall.phase_id - _pd_calib_xcoord_overall.special_details - A det1 CALIBRATION_DIFFRACTOGRAM NIST_SRM640E . - B det2 . . "Scanned through direct beam with fine slit." + _name.category_id pd_calib_xcoord + _name.object_id actual_2theta_su + _name.linked_item_id '_pd_calib_xcoord.actual_2theta' + _units.code degrees - loop_ - _pd_calib_xcoord.id - _pd_calib_xcoord.position_nominal - _pd_calib_xcoord.position_offset - _pd_calib_xcoord.overall_id - a 10.00 0.01 A - b 10.00 0.02 B - c 12.00 0.03 A - d 12.00 0.03 B - ... + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.actual_d_spacing + + _definition.id '_pd_calib_xcoord.actual_d_spacing' + _definition.update 2025-06-19 + _description.text ; + The actual d-spacing value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; - Calibration offsets and the nominal position values to which they apply - are listed. The given _pd_calib_xcoord.overall_id refers to the - PD_CALIB_XCOORD_OVERALL category items given above. + _name.category_id pd_calib_xcoord + _name.object_id actual_d_spacing + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code angstroms + +save_ + +save_pd_calib_xcoord.actual_d_spacing_su - An interpolation must be made to obtain a value for each data point. + _definition.id '_pd_calib_xcoord.actual_d_spacing_su' + _definition.update 2025-06-19 + _description.text +; + Standard uncertainty of _pd_calib_xcoord.actual_d_spacing. ; + _name.category_id pd_calib_xcoord + _name.object_id actual_d_spacing_su + _name.linked_item_id '_pd_calib_xcoord.actual_d_spacing' + _units.code angstroms + + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ -save_pd_calib_xcoord.2theta_nominal +save_pd_calib_xcoord.actual_energy_detection - _definition.id '_pd_calib_xcoord.2theta_nominal' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.actual_energy_detection' + _definition.update 2025-06-19 _description.text ; - The nominal 2\q value to which the offset given in - _pd_calib_xcoord.2theta_offset applies. + The actual detected energy value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. + + See _pd_proc.energy_detection. ; _name.category_id pd_calib_xcoord - _name.object_id 2theta_nominal - _type.purpose Number + _name.object_id actual_energy_detection + _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real - _enumeration.range -180.0:180.0 - _units.code degrees + _enumeration.range 0.0: + _units.code electron_volts save_ -save_pd_calib_xcoord.2theta_offset +save_pd_calib_xcoord.actual_energy_detection_su - _definition.id '_pd_calib_xcoord.2theta_offset' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.actual_energy_detection_su' + _definition.update 2025-06-19 _description.text ; - _pd_calib_xcoord.2theta_offset defines an offset angle (in degrees) used - to calibrate 2\q (as defined in _pd_meas.2theta_). Calibration is done - by adding the offset: + Standard uncertainty of _pd_calib_xcoord.actual_energy_detection. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_energy_detection_su + _name.linked_item_id '_pd_calib_xcoord.actual_energy_detection' + _units.code electron_volts - 2\q~calibrated~ = 2\q~measured~ + 2\q~offset~ + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.actual_energy_incident + + _definition.id '_pd_calib_xcoord.actual_energy_incident' + _definition.update 2025-06-19 + _description.text +; + The actual incident energy value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. + + See _pd_proc.energy_energy_incident. ; _name.category_id pd_calib_xcoord - _name.object_id 2theta_offset + _name.object_id actual_energy_incident _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real - _enumeration.range -180.0:180.0 - _units.code degrees + _enumeration.range 0.0: + _units.code electron_volts save_ -save_pd_calib_xcoord.2theta_offset_su +save_pd_calib_xcoord.actual_energy_incident_su - _definition.id '_pd_calib_xcoord.2theta_offset_su' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.actual_energy_incident_su' + _definition.update 2025-06-19 _description.text ; - Standard uncertainty of _pd_calib_xcoord.2theta_offset. + Standard uncertainty of _pd_calib_xcoord.actual_energy_incident. ; _name.category_id pd_calib_xcoord - _name.object_id 2theta_offset_su - _name.linked_item_id '_pd_calib_xcoord.2theta_offset' - _units.code degrees + _name.object_id actual_energy_incident_su + _name.linked_item_id '_pd_calib_xcoord.actual_energy_incident' + _units.code electron_volts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ -save_pd_calib_xcoord.diffractogram_id +save_pd_calib_xcoord.actual_position - _definition.id '_pd_calib_xcoord.diffractogram_id' - _definition.update 2023-06-10 + _definition.id '_pd_calib_xcoord.actual_position' + _definition.update 2025-06-19 _description.text ; - The diffractogram (see _pd_diffractogram.id) to which the calibration - relates. + The actual position value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord - _name.object_id diffractogram_id - _name.linked_item_id '_pd_diffractogram.id' + _name.object_id actual_position + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code millimetres + +save_ + +save_pd_calib_xcoord.actual_position_su + + _definition.id '_pd_calib_xcoord.actual_position_su' + _definition.update 2025-06-19 + _description.text +; + Standard uncertainty of _pd_calib_xcoord.actual_position. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_position_su + _name.linked_item_id '_pd_calib_xcoord.actual_position' + _units.code millimetres + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.actual_recip_len_q + + _definition.id '_pd_calib_xcoord.actual_recip_len_q' + _definition.update 2025-06-19 + _description.text +; + The actual Q value (|Q|= 2π/d) to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_recip_len_q + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code reciprocal_angstroms + +save_ + +save_pd_calib_xcoord.actual_recip_len_q_su + + _definition.id '_pd_calib_xcoord.actual_recip_len_q_su' + _definition.update 2025-06-19 + _description.text +; + Standard uncertainty of _pd_calib_xcoord.actual_recip_len_q. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_recip_len_q_su + _name.linked_item_id '_pd_calib_xcoord.actual_recip_len_q' + _units.code reciprocal_angstroms + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.actual_time_of_flight + + _definition.id '_pd_calib_xcoord.actual_time_of_flight' + _definition.update 2025-06-19 + _description.text +; + The actual time-of-flight value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_time_of_flight + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code microseconds + +save_ + +save_pd_calib_xcoord.actual_time_of_flight_su + + _definition.id '_pd_calib_xcoord.actual_time_of_flight_su' + _definition.update 2025-06-19 + _description.text +; + Standard uncertainty of _pd_calib_xcoord.actual_time_of_flight. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_time_of_flight_su + _name.linked_item_id '_pd_calib_xcoord.actual_time_of_flight' + _units.code microseconds + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.actual_wavelength + + _definition.id '_pd_calib_xcoord.actual_wavelength' + _definition.update 2025-06-19 + _description.text +; + The actual wavelength value to which the equivalent looped nominal + value applies as given by _pd_calib_xcoord.nominal_*. + + That is, this provides a mapping between the aforementioned actual + value and another nominal value of as given by _pd_calib_xcoord.nominal_*. + + See _pd_proc.wavelength. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_wavelength + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code angstroms + +save_ + +save_pd_calib_xcoord.actual_wavelength_su + + _definition.id '_pd_calib_xcoord.actual_wavelength_su' + _definition.update 2025-06-19 + _description.text +; + Standard uncertainty of _pd_calib_xcoord.actual_wavelength. +; + _name.category_id pd_calib_xcoord + _name.object_id actual_wavelength_su + _name.linked_item_id '_pd_calib_xcoord.actual_wavelength' + _units.code angstroms + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_xcoord.detector_id + + _definition.id '_pd_calib_xcoord.detector_id' + _definition.update 2025-06-19 + _description.text +; + A code which identifies the detector for which the associated nominal + and/or actual values apply. This code should match the code name used for + _pd_instr_detector.id. + + That is, this provides a mapping between the aforementioned detector + value and another nominal and/or actual value of as given by + _pd_calib_xcoord.nominal_* and/or _pd_calib_xcoord.actual_*.. +; + _name.category_id pd_calib_xcoord + _name.object_id detector_id + _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single - _type.contents Text + _type.contents Code save_ @@ -3594,7 +3931,7 @@ save_pd_calib_xcoord.id _definition.update 2023-01-17 _description.text ; - A code to uniquely identify each X-coordinate calibration. + A arbitrary code to uniquely identify each X-coordinate calibration. ; _name.category_id pd_calib_xcoord _name.object_id id @@ -3605,163 +3942,233 @@ save_pd_calib_xcoord.id save_ -save_pd_calib_xcoord.overall_id +save_pd_calib_xcoord.nominal_2theta - _definition.id '_pd_calib_xcoord.overall_id' - _definition.update 2023-05-06 + _definition.id '_pd_calib_xcoord.nominal_2theta' + _definition.update 2025-06-19 _description.text ; - A code which identifies the particular set of overall calibration conditions - under which the calibration was calculated. + The nominal 2\q value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord - _name.object_id overall_id - _name.linked_item_id '_pd_calib_xcoord_overall.id' - _type.purpose Link + _name.object_id nominal_2theta + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range -180.0:180.0 + _units.code degrees + +save_ + +save_pd_calib_xcoord.nominal_channel + + _definition.id '_pd_calib_xcoord.nominal_channel' + _definition.update 2025-06-28 + _description.text +; + The nominal channel number to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. +; + _name.category_id pd_calib_xcoord + _name.object_id nominal_channel + _type.purpose Number _type.source Assigned _type.container Single - _type.contents Text + _type.contents Integer + _units.code none save_ -save_pd_calib_xcoord.point_id +save_pd_calib_xcoord.nominal_d_spacing - _definition.id '_pd_calib_xcoord.point_id' + _definition.id '_pd_calib_xcoord.nominal_d_spacing' _definition.update 2025-06-19 _description.text ; - Arbitrary label identifying a data point in a diffractogram. Used to - identify a specific entry in a list of values forming the diffractogram - to which the X-coordinate calibration applies. + The nominal d-spacing value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. - The value of _pd_calib_xcoord.point_id must be the same as - the value of _pd_data.point_id given to the equivalent data point - in the measured/processed/calculated diffractogram to which - the X-coordinate calibration applies. + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord - _name.object_id point_id - _name.linked_item_id '_pd_data.point_id' - _type.purpose Link - _type.source Assigned + _name.object_id nominal_d_spacing + _type.purpose Number + _type.source Derived _type.container Single - _type.contents Code + _type.contents Real + _enumeration.range 0.0: + _units.code angstroms save_ -save_pd_calib_xcoord.position_nominal +save_pd_calib_xcoord.nominal_energy_detection - _definition.id '_pd_calib_xcoord.position_nominal' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_energy_detection' + _definition.update 2025-06-19 _description.text ; - The nominal position value to which the offset given in - _pd_calib_xcoord.position_offset applies. + The nominal detected energy value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. + + See _pd_proc.energy_detection. ; _name.category_id pd_calib_xcoord - _name.object_id position_nominal + _name.object_id nominal_energy_detection _type.purpose Number _type.source Derived _type.container Single _type.contents Real - _units.code millimetres + _enumeration.range 0.0: + _units.code electron_volts save_ -save_pd_calib_xcoord.position_offset +save_pd_calib_xcoord.nominal_energy_incident - _definition.id '_pd_calib_xcoord.position_offset' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_energy_incident' + _definition.update 2025-06-19 _description.text ; - _pd_calib_xcoord.position_offset defines an offset position (in - millimetres) used to calibrate position (as defined in - _pd_meas.position). Calibration is done by adding the offset: + The nominal incident energy value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. - position~calibrated~ = position~measured~ + position~offset~ + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. + + See _pd_proc.energy_energy_incident. ; _name.category_id pd_calib_xcoord - _name.object_id position_offset - _type.purpose Measurand + _name.object_id nominal_energy_incident + _type.purpose Number _type.source Derived _type.container Single _type.contents Real - _units.code millimetres + _enumeration.range 0.0: + _units.code electron_volts save_ -save_pd_calib_xcoord.position_offset_su +save_pd_calib_xcoord.nominal_position - _definition.id '_pd_calib_xcoord.position_offset_su' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_position' + _definition.update 2025-06-19 _description.text ; - Standard uncertainty of _pd_calib_xcoord.position_offset. + The nominal position value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord - _name.object_id position_offset_su - _name.linked_item_id '_pd_calib_xcoord.position_offset' + _name.object_id nominal_position + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real _units.code millimetres - _import.get [{'file':templ_attr.cif 'save':general_su}] - save_ -save_pd_calib_xcoord.time_of_flight_nominal +save_pd_calib_xcoord.nominal_recip_len_q - _definition.id '_pd_calib_xcoord.time_of_flight_nominal' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_recip_len_q' + _definition.update 2025-06-19 _description.text ; - The nominal time-of-flight value to which the offset given in - _pd_calib_xcoord.time_of_flight_offset applies. + The nominal Q value (|Q|= 2π/d) to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord - _name.object_id time_of_flight_nominal + _name.object_id nominal_recip_len_q _type.purpose Number _type.source Derived _type.container Single _type.contents Real - _units.code microseconds + _enumeration.range 0.0: + _units.code reciprocal_angstroms save_ -save_pd_calib_xcoord.time_of_flight_offset +save_pd_calib_xcoord.nominal_time_of_flight - _definition.id '_pd_calib_xcoord.time_of_flight_offset' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_time_of_flight' + _definition.update 2025-06-19 _description.text ; - _pd_calib_xcoord.time_of_flight_offset defines an offset time (in - microseconds) used to calibrate time-of-flight (TOF) (as defined in - _pd_meas.time_of_flight). Calibration is done by adding the offset: + The nominal time-of-flight value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. - TOF~calibrated~ = TOF~measured~ + TOF~offset~ + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord - _name.object_id time_of_flight_offset - _type.purpose Measurand + _name.object_id nominal_time_of_flight + _type.purpose Number _type.source Derived _type.container Single _type.contents Real + _enumeration.range 0.0: _units.code microseconds save_ -save_pd_calib_xcoord.time_of_flight_offset_su +save_pd_calib_xcoord.nominal_wavelength - _definition.id '_pd_calib_xcoord.time_of_flight_offset_su' - _definition.update 2023-01-17 + _definition.id '_pd_calib_xcoord.nominal_wavelength' + _definition.update 2025-06-19 _description.text ; - Standard uncertainty of _pd_calib_xcoord.time_of_flight_offset. + The nominal wavelength value to which the equivalent looped actual + value applies as given by _pd_calib_xcoord.actual_*. + + That is, this provides a mapping between the aforementioned nominal + value and another actual value of as given by _pd_calib_xcoord.actual_*. + + See _pd_proc.wavelength. ; _name.category_id pd_calib_xcoord - _name.object_id time_of_flight_offset_su - _name.linked_item_id '_pd_calib_xcoord.time_of_flight_offset' - _units.code microseconds + _name.object_id nominal_wavelength + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code angstroms - _import.get [{'file':templ_attr.cif 'save':general_su}] +save_ + +save_pd_calib_xcoord.overall_id + + _definition.id '_pd_calib_xcoord.overall_id' + _definition.update 2023-05-06 + _description.text +; + A code which identifies the particular set of overall calibration conditions + under which the calibration was calculated. +; + _name.category_id pd_calib_xcoord + _name.object_id overall_id + _name.linked_item_id '_pd_calib_xcoord_overall.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text save_ @@ -3769,94 +4176,46 @@ save_PD_CALIB_XCOORD_OVERALL _definition.id PD_CALIB_XCOORD_OVERALL _definition.scope Category - _definition.class Loop - _definition.update 2023-05-06 + _definition.class Set + _definition.update 2025-06-19 _description.text ; This category gives the overall information about the x-coordinate calibration applied to a given diffractogram. + + See PD_CALIB_XCOORD. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_XCOORD_OVERALL - - loop_ - _category_key.name - '_pd_calib_xcoord_overall.detector_id' - '_pd_calib_xcoord_overall.id' + _category_key.name '_pd_calib_xcoord_overall.id' loop_ _description_example.case _description_example.detail + ; - loop_ - _pd_calib_xcoord_overall.id - _pd_calib_xcoord_overall.detector_id - d1 det1 - d2 det2 -; -; - Calibration offsets given using PD_CALIB_XCOORD category data items - will correspond to calibrations carried out on the given two detectors. + _pd_calib_xcoord_overall.id 904bbf31-8eb5-44ee-92d0-3cf9d3f2e7f6 + _pd_calib_xcoord_overall.diffractogram_id CALIBRATION_DIFFRACTOGRAM_A + _pd_calib_xcoord_overall.phase_id NIST_SRM640E ; ; - loop_ - _pd_calib_xcoord_overall.id - _pd_calib_xcoord_overall.detector_id - _pd_calib_xcoord_overall.diffractogram_id - _pd_calib_xcoord_overall.phase_id - 1 A CALIBRATION_DIFFRACTOGRAM_A NIST_SRM640E - 2 B CALIBRATION_DIFFRACTOGRAM_B NIST_SRM640E - 3 C CALIBRATION_DIFFRACTOGRAM_C NIST_SRM640E + Calibration values given using PD_CALIB_XCOORD category data items + which refer to the overall calibration conditions identified by + the above UUID were derived from the diffractogram + identified by "CALIBRATION_DIFFRACTOGRAM_A" and the phase + identified by "NIST_SRM640E". ; ; - Calibration offsets given using PD_CALIB_XCOORD category data items - will correspond to calibrations carried out on the given three - detectors derived from analysis of the given diffractograms and phase. - - Calibration values will be given using PD_CALIB_XCOORD category data - items. -; -; - loop_ - _pd_calib_xcoord_overall.id - _pd_calib_xcoord_overall.detector_id - _pd_calib_xcoord_overall.diffractogram_id - _pd_calib_xcoord_overall.phase_id + _pd_calib_xcoord_overall.id B _pd_calib_xcoord_overall.special_details - A det1 CALIBRATION_DIFFRACTOGRAM NIST_SRM640E . - B det2 . . "Scanned through direct beam with fine slit." -; -; - Different detectors can be calibrated through different means. Here, - det1 was calibrated through the analysis of a diffractogram and a - known reference material, whereas det2 was calibrated by scanning the - detector through the direct beam. - - Calibration values will be given using PD_CALIB_XCOORD category data - items. + "Scanned through direct beam with fine slit." ; - -save_ - -save_pd_calib_xcoord_overall.detector_id - - _definition.id '_pd_calib_xcoord_overall.detector_id' - _definition.update 2023-06-09 - _description.text ; - A code which identifies the detector or channel number in a - position-sensitive, energy-dispersive or other multiple-detector - instrument for which the individual instrument geometry is being - defined. This code should match the code name used for - _pd_instr_detector.id. + Calibration values given using PD_CALIB_XCOORD category data items + which refer to the overall calibration conditions identified by + "B" were derived by scanning the detector through the + direct beam with a fine slit. ; - _name.category_id pd_calib_xcoord_overall - _name.object_id detector_id - _name.linked_item_id '_pd_instr_detector.id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code save_