From 2d96c82ff039c476fc0147eecfd2710f7da2cbdc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 23:11:44 +0800 Subject: [PATCH 1/6] example PD_QPA_INTENSITY_FACTOR --- cif_pow.dic | 51 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f860..b74c46c2 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11513,6 +11513,55 @@ save_PD_QPA_INTENSITY_FACTOR '_pd_qpa_intensity_factor.diffractogram_id' '_pd_qpa_intensity_factor.phase_id' + _description_example.case +; + data_phase_1 + _pd_phase.id PHASE_A + _pd_qpa_calib_factor.I_over_Ic 3.26 + + data_phase_2 + _pd_phase.id PHASE_B + _pd_qpa_calib_factor.I_over_Ic 4.79 + + data_phase_3 + _pd_phase.id PHASE_C + _pd_qpa_calib_factor.I_over_Ic 1.00 + + data_diffractogram_block + _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM + + loop_ + _pd_phase_mass.phase_id + _pd_phase_mass.percent + PHASE_A 52.02(15) + PHASE_B 17.90(15) + PHASE_C 30.08(14) + + _pd_qpa_overall.method I/Ic + + loop_ + _pd_qpa_intensity_factor.phase_id + _pd_qpa_intensity_factor.value + PHASE_A 242.54(81) + PHASE_B 122.6(12) + PHASE_C 43.02(25) +; + _description_example.detail +; + A diffraction pattern containing three phases (PHASE_1, PHASE_2, and + some NIST SRM646a) has been quantified using the I_over_Ic + specialisation of the RIR algorithm. + + The I/Ic value for each of the phases is specified by the values of + _pd_qpa_calib_factor.I_over_Ic. The intensity factors to which each + of the I/Ic values are applied are given by the values of + _pd_qpa_intensity_factor.value. + + The quantification values given by _pd_phase_mass.percent can now be + confirmed by following the I_over_Ic algorithm detailed in + _pd_qpa_overall.method. +; + save_ save_pd_qpa_intensity_factor.diffractogram_id @@ -12830,4 +12879,6 @@ save_ Updated descriptions of data items linked to _pd_data.point_id to clarify that identical values refer to the same data point in each disparate loop; they cannot be assigned values independently. + + Added example PD_QPA_INTENSITY_FACTOR ; From 2231a634988a7544c5c0acfcac22099fcbe36b08 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:04:45 +0800 Subject: [PATCH 2/6] better explanation Co-authored-by: Antanas Vaitkus --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index b74c46c2..5e9c97c7 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11549,7 +11549,7 @@ save_PD_QPA_INTENSITY_FACTOR _description_example.detail ; A diffraction pattern containing three phases (PHASE_1, PHASE_2, and - some NIST SRM646a) has been quantified using the I_over_Ic + some NIST SRM646a) has been quantified using the I over Ic (I/Ic) specialisation of the RIR algorithm. The I/Ic value for each of the phases is specified by the values of From ad75e294c542cc0e3c05346cc311822da11d6719 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:05:07 +0800 Subject: [PATCH 3/6] better phrasing Co-authored-by: Antanas Vaitkus --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 5e9c97c7..95082bdc 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11558,7 +11558,7 @@ save_PD_QPA_INTENSITY_FACTOR _pd_qpa_intensity_factor.value. The quantification values given by _pd_phase_mass.percent can now be - confirmed by following the I_over_Ic algorithm detailed in + confirmed by following the I/Ic algorithm detailed in _pd_qpa_overall.method. ; From f71b176f3fe3a83f8cbfe45a828dc4f8735afbee Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:08:48 +0800 Subject: [PATCH 4/6] phase naming consistency --- cif_pow.dic | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index b74c46c2..c4d2b67b 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11515,15 +11515,15 @@ save_PD_QPA_INTENSITY_FACTOR _description_example.case ; - data_phase_1 + data_phase_A _pd_phase.id PHASE_A _pd_qpa_calib_factor.I_over_Ic 3.26 - data_phase_2 + data_phase_B _pd_phase.id PHASE_B _pd_qpa_calib_factor.I_over_Ic 4.79 - data_phase_3 + data_phase_C _pd_phase.id PHASE_C _pd_qpa_calib_factor.I_over_Ic 1.00 @@ -11548,8 +11548,8 @@ save_PD_QPA_INTENSITY_FACTOR ; _description_example.detail ; - A diffraction pattern containing three phases (PHASE_1, PHASE_2, and - some NIST SRM646a) has been quantified using the I_over_Ic + A diffraction pattern containing three phases (PHASE_A, PHASE_B, and + some PHASE_C) has been quantified using the I_over_Ic specialisation of the RIR algorithm. The I/Ic value for each of the phases is specified by the values of From 805589d78c7233accfae965fbbc88cbc16c351d8 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 15:33:44 +0800 Subject: [PATCH 5/6] _audit.schema Custom --- cif_pow.dic | 1 + 1 file changed, 1 insertion(+) diff --git a/cif_pow.dic b/cif_pow.dic index d9b7de3e..44524afd 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11640,6 +11640,7 @@ save_PD_QPA_INTENSITY_FACTOR _pd_qpa_calib_factor.I_over_Ic 1.00 data_diffractogram_block + _audit.schema Custom _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM loop_ From 94699726b2cd334a1e28227cae0fc2b584608330 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:58:03 +0800 Subject: [PATCH 6/6] _audit.schema --- cif_pow.dic | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cif_pow.dic b/cif_pow.dic index 88ff1664..a0d2f1b5 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -12307,6 +12307,9 @@ save_PD_QPA_INTENSITY_FACTOR The quantification values given by _pd_phase_mass.percent can now be confirmed by following the I/Ic algorithm detailed in _pd_qpa_overall.method. + + As we are looping data names linked to _pd_phase.id, the _audit.schema + is set to Custom. ; save_