diff --git a/cif_pow.dic b/cif_pow.dic index 1d45ae8..9eec440 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -9045,50 +9045,55 @@ 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 the 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_ @@ -12939,5 +12944,5 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - _pd_diffractogram.id. + _pd_diffractogram.id, PD_PHASE_MASS. ;