From 5b27196a98dd96daeebbef2769676f745353dfcf Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Tue, 6 Jun 2023 17:33:42 +0800 Subject: [PATCH 1/5] update PD_CALIBRATION --- cif_pow.dic | 81 ++++++++++++++++++++++++++++++++++++++++------------- 1 file changed, 61 insertions(+), 20 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 672392b..db1f8fe 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2023-06-04 + _dictionary.date 2023-06-06 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 3.11.10 @@ -3669,14 +3669,20 @@ save_PD_CALIBRATION _definition.id PD_CALIBRATION _definition.scope Category _definition.class Set - _definition.update 2016-10-17 + _definition.update 2023-06-06 _description.text ; - This section contains calibration information that is - not looped + This section details the equations used to convert 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. + + This information is not designed to be machine-readable, but should be + written in an explicit manner to enable reimplementation. ; _name.category_id PD_GROUP _name.object_id PD_CALIBRATION + _category_key.name '_pd_calibration.diffractogram_id' save_ @@ -3684,17 +3690,13 @@ 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 @@ -3710,20 +3712,56 @@ save_pd_calibration.conversion_eqn save_ +save_pd_calibration.diffractogram_id + + _definition.id '_pd_calibration.diffractogram_id' + _definition.update 2023-06-06 + _description.text +; + A code which identifies the diffractogram to which this calibration equation + has been applied. +; + _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.ref_diffractogram_id + + _definition.id '_pd_calibration.ref_diffractogram_id' + _definition.update 2023-06-06 + _description.text +; + A code which identifies the reference diffractogram from which this + calibration equation was derived. +; + _name.category_id pd_calibration + _name.object_id ref_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.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 @@ -12249,7 +12287,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2023-06-04 + 2.5.0 2023-06-06 ; ## Retain above version number and increment date until final ## release @@ -12357,5 +12395,8 @@ save_ Added _pd_peak_overall.id. Added child data names of _pd_peak_overall.id to PD_AMORPHOUS, - PD_BACKGROUND, and REFLN + PD_BACKGROUND, and REFLN. + + Update PD_CALIBRATION with _pd_calibration.ref_diffractogram_id and new + category key _pd_calibration.diffractogram_id. ; From 21599cd8fc56f1ac58f2b660faa35badb2b152e9 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Tue, 6 Jun 2023 20:42:19 +0800 Subject: [PATCH 2/5] add example usage --- cif_pow.dic | 35 ++++++++++++++++++++++++++++++++++- 1 file changed, 34 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index db1f8fe..5c28197 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3672,7 +3672,7 @@ save_PD_CALIBRATION _definition.update 2023-06-06 _description.text ; - This section details the equations used to convert a channel number + This category details the equations used to convert 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. @@ -3683,6 +3683,39 @@ save_PD_CALIBRATION _name.category_id PD_GROUP _name.object_id PD_CALIBRATION _category_key.name '_pd_calibration.diffractogram_id' + _description_example.case +; + _pd_diffractogram.id EDD_DP + + _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.ref_diffractogram_id EDD_STANDARD + + loop_ + _pd_data.id + _pd_meas.detector_id + _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 + #... +; save_ From aaf2577a9a6e120d98deb5c11df20910f6c236d4 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 28 Jun 2025 10:13:36 +0800 Subject: [PATCH 3/5] new key _pd_calibration.id. --- cif_pow.dic | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 00ce7bf..ca0acfa 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2025-06-23 + _dictionary.date 2025-06-28 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -3940,7 +3940,7 @@ save_PD_CALIBRATION _definition.id PD_CALIBRATION _definition.scope Category _definition.class Set - _definition.update 2023-06-06 + _definition.update 2025-06-28 _description.text ; This category details the equations used to convert a channel number @@ -3950,10 +3950,12 @@ save_PD_CALIBRATION 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.diffractogram_id' + _category_key.name '_pd_calibration.id' _description_example.case ; _pd_diffractogram.id EDD_DP @@ -4019,11 +4021,11 @@ save_ save_pd_calibration.diffractogram_id _definition.id '_pd_calibration.diffractogram_id' - _definition.update 2023-06-06 + _definition.update 2025-06-28 _description.text ; - A code which identifies the diffractogram to which this calibration equation - has been applied. + A code which identifies the diffractogram from which this + calibration equation was derived. ; _name.category_id pd_calibration _name.object_id diffractogram_id @@ -4035,22 +4037,20 @@ save_pd_calibration.diffractogram_id save_ -save_pd_calibration.ref_diffractogram_id +save_pd_calibration.id - _definition.id '_pd_calibration.ref_diffractogram_id' - _definition.update 2023-06-06 + _definition.id '_pd_calibration.id' + _definition.update 2025-06-28 _description.text ; - A code which identifies the reference diffractogram from which this - calibration equation was derived. + Arbitrary label identifying a calibration. ; _name.category_id pd_calibration - _name.object_id ref_diffractogram_id - _name.linked_item_id '_pd_diffractogram.id' - _type.purpose Link + _name.object_id id + _type.purpose Key _type.source Assigned _type.container Single - _type.contents Text + _type.contents Word save_ @@ -13202,7 +13202,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2025-06-23 + 2.5.0 2025-06-28 ; ## Retain above version number and increment date until final ## release @@ -13312,9 +13312,6 @@ save_ Added child data names of _pd_peak_overall.id to PD_AMORPHOUS, PD_BACKGROUND, and REFLN. - Update PD_CALIBRATION with _pd_calibration.ref_diffractogram_id and new - category key _pd_calibration.diffractogram_id. - Created category keys for PD_CHAR and PD_PREP. Added link keys to join PD_CHAR to PD_PREP, and PD_PREP to PD_SPEC. @@ -13391,4 +13388,7 @@ save_ information about the wavelength. Added _pd_meas_overall.step_count_time + + Update PD_CALIBRATION with _pd_calibration.diffractogram_id and new + key, _pd_calibration.id. ; From 4fb3d4e2ed2786ab28fe4b8917e56bfe138334c6 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:20:37 +0800 Subject: [PATCH 4/5] update description --- cif_pow.dic | 23 ++++++++++++++++------- 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 05944f0..dd05df1 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2025-06-28 + _dictionary.date 2025-07-08 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -3940,11 +3940,11 @@ save_PD_CALIBRATION _definition.id PD_CALIBRATION _definition.scope Category _definition.class Set - _definition.update 2025-06-28 + _definition.update 2025-07-08 _description.text ; This category details the equations used to convert a channel number - supplied in _pd_meas.detector_id for a position-sensitive or + 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. @@ -3958,7 +3958,7 @@ save_PD_CALIBRATION _category_key.name '_pd_calibration.id' _description_example.case ; - _pd_diffractogram.id EDD_DP + _pd_diffractogram.id EDD_STANDARD _pd_calibration.conversion_eqn ; @@ -3976,11 +3976,11 @@ save_PD_CALIBRATION linear response. This value was fixed for all data collection, including the standards. ; - _pd_calibration.ref_diffractogram_id EDD_STANDARD + _pd_calibration.diffractogram_id EDD_STANDARD loop_ _pd_data.id - _pd_meas.detector_id + _pd_meas.channel _pd_proc.energy_detection _pd_proc.energy_detection_su _pd_meas.counts_total @@ -3989,6 +3989,15 @@ save_PD_CALIBRATION 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_ @@ -13395,7 +13404,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2025-06-28 + 2.5.0 2025-07-08 ; ## Retain above version number and increment date until final ## release From cb231f99bf4763744aa47d15d4da3c5c29617a53 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:30:30 +0800 Subject: [PATCH 5/5] layout --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 95d17fc..a40df44 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13754,7 +13754,7 @@ save_ the source of a refined wavelength value. _diffrn_radiation_wavelength.special_details added to record information about the wavelength. - + Added _pd_meas_overall.step_count_time Update PD_CALIBRATION with _pd_calibration.diffractogram_id and new