fix: Report Peak of Interest data as calculated data in Stunner parser

src/allotropy/parsers/unchained_labs_lunatic_stunner/constants.py

@@ -128,6 +128,7 @@
         },
         {
             "column": "peak of interest mean dia (nm)",
+            "alt_columns": ["pkoi intensity mean dia. (nm)"],
             "name": "Peak of Interest Mean Diameter",
             "feature": "dynamic light scattering",
             "unit": "nm",
@@ -140,18 +141,21 @@
         },
         {
             "column": "peak of interest est. mw (kda)",
+            "alt_columns": ["pkoi est. mw (kda)"],
             "name": "Peak of Interest Est. MW",
             "feature": "dynamic light scattering",
             "unit": "kDa",
         },
         {
             "column": "peak of interest intensity (%)",
+            "alt_columns": ["pkoi intensity area (%)"],
             "name": "Peak of Interest Intensity",
             "feature": "dynamic light scattering",
             "unit": "%",
         },
         {
             "column": "peak of interest mass (%)",
+            "alt_columns": ["pkoi mass area (%)"],
             "name": "Peak of Interest Mass",
             "feature": "dynamic light scattering",
             "unit": "%",
@@ -162,6 +166,20 @@
             "feature": "dynamic light scattering",
             "unit": UNITLESS,
         },
+        {
+            "column": "peak of interest mass mean dia (nm)",
+            "alt_columns": ["pkoi mass mean dia. (nm)"],
+            "name": "Peak of Interest Mass Mean Diameter",
+            "feature": "dynamic light scattering",
+            "unit": "nm",
+        },
+        {
+            "column": "peak of interest rayleigh ratio r (cm^-1)",
+            "alt_columns": ["pkoi rayleigh ratio r (1/km)"],
+            "name": "Peak of Interest Rayleigh Ratio R",
+            "feature": "dynamic light scattering",
+            "unit": UNITLESS,
+        },
         {
             "column": "derived intensity (cps)",
             "name": "Derived intensity",

src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py

@@ -197,6 +197,20 @@ def create_calculated_data(
                 view_data=detection_type_view,
                 source_configs=(dynamic_light_scattering_conf,),
             ),
+            CalculatedDataConfig(
+                name="Peak of Interest Mass Mean Diameter",
+                value="peak of interest mass mean dia (nm)",
+                unit="nm",
+                view_data=detection_type_view,
+                source_configs=(dynamic_light_scattering_conf,),
+            ),
+            CalculatedDataConfig(
+                name="Peak of Interest Rayleigh Ratio R",
+                value="peak of interest rayleigh ratio r (cm^-1)",
+                unit=UNITLESS,
+                view_data=detection_type_view,
+                source_configs=(dynamic_light_scattering_conf,),
+            ),
             CalculatedDataConfig(
                 name="Derived intensity (cps)",
                 value="derived intensity (cps)",

src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py

@@ -115,12 +115,6 @@ def _extract_peak_data(well_plate_data: SeriesData) -> list[dict[str, Any]]:
         if peak_info := _extract_peak_info(well_plate_data, prefix, str(peak_num)):
             peak_data.append(peak_info)
 
-    # Read "peak of interest" / "pkoi" columns to prevent them from leaking
-    # into custom_info, but don't add as a separate peak entry since it
-    # duplicates one of the numbered peaks.
-    poi_prefix = "pkoi" if uses_new_format else "peak of interest"
-    _extract_peak_info(well_plate_data, poi_prefix, "OI")
-
     return peak_data