diff --git a/cif_pow.dic b/cif_pow.dic index 7a8d76a..d383165 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -4344,14 +4344,64 @@ save_PD_CALIBRATION _definition.id PD_CALIBRATION _definition.scope Category _definition.class Set - _definition.update 2016-10-17 + _definition.update 2025-07-08 _description.text ; - This section contains calibration information that is - not looped + This category details the equations used to convert a channel number + supplied in _pd_meas.channel for a position-sensitive or + energy-dispersive detector or the distance supplied in _pd_meas.position + to Q, energy, angle etc. + + This information is not designed to be machine-readable, but should be + written in an explicit manner to enable reimplementation. + + For a machine-readable implementation, please see PD_CALIB_XCOORD. ; _name.category_id PD_GROUP _name.object_id PD_CALIBRATION + _category_key.name '_pd_calibration.id' + _description_example.case +; + _pd_diffractogram.id EDD_STANDARD + + _pd_calibration.conversion_eqn + ; + E = A~0~ + A~1~ * channel + A~2~ * channel^2^ + + Values refined from the reference pattern and then kept fixed. + A~0~ = 19964(2) eV + A~1~ = 87.51(4) eV / channel + A~2~ = 0.0156(6) eV / channel^2^ + ; + _pd_calibration.special_details + ; + Gain settings slight affected the detector linearity. + The gain was fixed at 4.2 as this produced the most + linear response. This value was fixed for all data + collection, including the standards. + ; + _pd_calibration.diffractogram_id EDD_STANDARD + + loop_ + _pd_data.id + _pd_meas.channel + _pd_proc.energy_detection + _pd_proc.energy_detection_su + _pd_meas.counts_total + a 1 20051.5 4.1 1234 + b 2 20139.1 4.2 1434 + c 3 20226.7 4.3 1457 + #... +; + _description_example.detail +; + The calibration equation is a human-readable method of determining the + conversion of, in this case, channel to energy. The channel number is + calibrated from the diffractogram EDD_STANDARD to give the energy of the + detected X-rays in electron volts. The quadratic formula given allows + the calibration to be applied to other diffractograms collected + on the same instrument. +; save_ @@ -4359,17 +4409,13 @@ save_pd_calibration.conversion_eqn _definition.id '_pd_calibration.conversion_eqn' _alias.definition_id '_pd_calibration_conversion_eqn' - _definition.update 2023-01-21 + _definition.update 2023-06-06 _description.text ; - The calibration function for converting a channel number + The calibration equation for converting a channel number supplied in _pd_meas.detector_id for a position-sensitive or energy-dispersive detector or the distance supplied in _pd_meas.position to Q, energy, angle etc. - - Use _pd_calib_std.external_block_id to define a pointer to - the data block containing the data used to determine the - parameter values in this function. ; _name.category_id pd_calibration _name.object_id conversion_eqn @@ -4385,20 +4431,54 @@ save_pd_calibration.conversion_eqn save_ +save_pd_calibration.diffractogram_id + + _definition.id '_pd_calibration.diffractogram_id' + _definition.update 2025-06-28 + _description.text +; + A code which identifies the diffractogram from which this + calibration equation was derived. +; + _name.category_id pd_calibration + _name.object_id diffractogram_id + _name.linked_item_id '_pd_diffractogram.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calibration.id + + _definition.id '_pd_calibration.id' + _definition.update 2025-06-28 + _description.text +; + Arbitrary label identifying a calibration. +; + _name.category_id pd_calibration + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Word + +save_ + save_pd_calibration.special_details _definition.id '_pd_calibration.special_details' _alias.definition_id '_pd_calibration_special_details' - _definition.update 2016-10-17 + _definition.update 2023-06-06 _description.text ; - Description of how the instrument was - calibrated, particularly for instruments where - calibration information is used to make hardware - settings that would otherwise be invisible once data - collection is completed. Do not use this item to specify - information that can be specified using other - PD_CALIBRATION or PD_CALIB items. + Description of how the instrument was calibrated, particularly for + instruments where calibration information is used to make hardware + settings that would otherwise be invisible once data collection is + completed. Do not use this item to specify information that can be + specified using other PD_CALIBRATION items. ; _name.category_id pd_calibration _name.object_id special_details @@ -14451,7 +14531,10 @@ save_ _diffrn_radiation_wavelength.special_details added to record information about the wavelength. - Added _pd_meas_overall.step_count_time. + Added _pd_meas_overall.step_count_time + + Update PD_CALIBRATION with _pd_calibration.diffractogram_id and new + key, _pd_calibration.id. Update PD_DIFFRACTOGRAM to link to the imgCIF scan from which the diffractogram was created.