fix(step9): 保留原始坐标列至 final_concentrations.csv，防止 Step14 崩溃

src/core/algorithms/concentration_inversion.py

@@ -622,6 +622,11 @@ class ConcentrationPipeline:
         if "bb_lambda" not in df.columns:
             df["bb_lambda"] = np.nan
 
+        # ── 保留原始坐标列：按 sample_id 取第一条记录的非光谱列 ───────────
+        wl_col = "Wavelength"
+        coord_meta_cols = [c for c in df.columns if c not in (sample_id_col, wl_col, "a_lambda", "bb_lambda")]
+        coord_df = df.groupby(sample_id_col, sort=False)[coord_meta_cols].first().reset_index()
+
         df = df.sort_values([sample_id_col, "Wavelength"])
 
         results = []
@@ -657,6 +662,9 @@ class ConcentrationPipeline:
             results.append(row)
 
         out_df = pd.DataFrame(results)
+        # ── 将原始坐标列按 sample_id 合并到浓度结果左侧 ───────────────────
+        if not coord_df.empty and sample_id_col in coord_df.columns:
+            out_df = coord_df.merge(out_df, on=sample_id_col, how="left")
         os.makedirs(os.path.dirname(output_csv) or ".", exist_ok=True)
         out_df.to_csv(output_csv, index=False, float_format="%.6f")
         return output_csv