From 17fff26c7c582417534b5ebe538dc06c42b048b8 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 22:56:50 +0800 Subject: [PATCH 1/3] example PD_PHASE_MASS --- cif_pow.dic | 57 ++++++++++++++++++++++++++++++----------------------- 1 file changed, 32 insertions(+), 25 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f86..4925fd0 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8938,50 +8938,55 @@ save_PD_PHASE_MASS _description_example.detail ; _audit.schema Custom + _pd_diffractogram.id A_DIFFRACTOGRAM loop_ - _pd_phase_mass.diffractogram_id _pd_phase_mass.phase_id _pd_phase_mass.percent _pd_phase_mass.percent_su - A_DIFFRACTOGRAM PHASE_1 45.45 0.42 - A_DIFFRACTOGRAM PHASE_2 37.42 0.63 - A_DIFFRACTOGRAM PHASE_3 17.13 0.53 + PHASE_1 45.45 0.42 + PHASE_2 37.42 0.63 + PHASE_3 17.13 0.53 ; ; - Tabulation of quantitative phase analysis data. The phase masses, - expressed as percentages of the entire specimen are given, along with - their associated standard uncertainties. The values are associated with - one diffractogram and three phases. + Tabulation of quantitative phase analysis data. The relative phase + masses, expressed as percentages of the entire specimen are given, + along with their associated standard uncertainties. The values are + associated with one diffractogram and three phases. - Blocks containing information about more than one phase must set a - non-default value for _audit.schema. + Blocks containing information about more than one phase or + diffractogram must set a non-default value for _audit.schema. ; ; - _audit.schema Custom + _audit.schema Custom + + _pd_diffractogram.id ANOTHER_DIFFRACTOGRAM + + _pd_qpa_internal_std.mass_percent 25.000 + _pd_qpa_internal_std.phase_id PHASE_2 loop_ _pd_phase_mass.phase_id _pd_phase_mass.percent - _pd_phase_mass.percent_su - PHASE_1 45.45 0.42 - PHASE_2 37.42 0.63 - PHASE_3 17.13 0.53 + _pd_phase_mass.absolute + _pd_phase_mass.original + PHASE_1 45.45 30.36 40.49 + PHASE_2 37.42 25.00 0 + PHASE_3 17.13 11.44 15.26 ; ; - Tabulation of quantitative phase analysis data. The phase masses, - expressed as percentages of the entire specimen are given, along with - their associated standard uncertainties. The values are associated with - three phases. + Tabulation of quantitative phase analysis data. - The method of presentation given here would be associated with being - present in a block which already contains a _pd_diffractogram.id - data item; the value of _pd_phase_mass.diffractogram_id is linked to - that value. + The relative phase masses are given by _pd_phase_mass.percent, and as + we know that PHASE_2 is an internal standard, we can also + calculate the absolute mass percentages in the specimen, given by + _pd_phase_mass.absolute. We can then calculate he original mass + percentages, those present in the sample before adding the internal + standard, given by _pd_phase_mass.original. - When information about more than one phase is contained in a single - data block, _audit.schema should have a non-default value. + Blocks containing information about more than one phase or + diffractogram must set a non-default value for _audit.schema. ; save_ @@ -12830,4 +12835,6 @@ 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 exaples PD_PHASE_MASS ; From 2a579be496a2e0503a2076e8dbd73c92566e7f08 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 07:44:27 +0800 Subject: [PATCH 2/3] typo correction 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 4925fd0..1d72dff 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8981,7 +8981,7 @@ save_PD_PHASE_MASS The relative phase masses are given by _pd_phase_mass.percent, and as we know that PHASE_2 is an internal standard, we can also calculate the absolute mass percentages in the specimen, given by - _pd_phase_mass.absolute. We can then calculate he original mass + _pd_phase_mass.absolute. We can then calculate the original mass percentages, those present in the sample before adding the internal standard, given by _pd_phase_mass.original. From afa816c650fccc0130dd22581e8876dbbf712d1f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 07:45:03 +0800 Subject: [PATCH 3/3] comma 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 1d72dff..1377330 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8950,7 +8950,7 @@ save_PD_PHASE_MASS ; ; Tabulation of quantitative phase analysis data. The relative phase - masses, expressed as percentages of the entire specimen are given, + masses, expressed as percentages of the entire specimen, are given along with their associated standard uncertainties. The values are associated with one diffractogram and three phases.