use spline in YCalibrationComponent

src/ramanchada2/misc/constants.py

@@ -5,7 +5,8 @@
 from .. import spectrum as rc2spectrum
 from .utils.ramanshift_to_wavelength import (abs_nm_to_shift_cm_1_dict,
                                              shift_cm_1_to_abs_nm,
-                                             shift_cm_1_to_abs_nm_dict)
+                                             shift_cm_1_to_abs_nm_dict,
+                                             _create_dict_for_laser)
 
 PST_RS_dict = {620.9: 16, 795.8: 10, 1001.4: 100, 1031.8: 27, 1155.3: 13, 1450.5: 8,
                1583.1: 12, 1602.3: 28, 2852.4: 9, 2904.5: 13, 3054.3: 32}
@@ -744,9 +745,27 @@
 calcite_cwa = [155.21, 281.26, 711.95, 1085.91, 1435.22, 1748.91]
 calcite_cwa_dict = dict(zip(calcite_cwa, [1]*len(calcite_cwa)))
 
+
+ne_peaks_cwa = [
+    [533.07775,540.05616,556.27662,565.66588,571.92248,574.82985,576.44188,580.44496,582.01558,585.24878,587.28275,588.1895,590.24623,594.4834,596.5471,598.79074,602.99968,607.43376,609.6163,612.84498,614.30627,616.35937,618.2146,621.72812,626.64952,630.47893,633.44276,638.29914,640.2248,650.65277,653.28824,659.89528,667.82766,671.7043,692.94672,702.405,703.24128,705.91079,717.3938,724.51665,748.88712,753.57739,754.40439,794.31805,808.24576,811.85495,813.64061,830.03248,836.57464,837.7607,846.33569,849.53591,854.46952,857.13535,859.12583,863.46472,870.41122,877.16575,878.37539,885.38669,891.95007,898.85564,914.8672,920.17588,927.55191,930.08532,932.65072,937.33079,942.53797,945.9211,948.66825,953.4164,954.74052,966.542],
+    [0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00005,0.00004,0.00005,0.00004,0.00005,0.00004,0.00004,0.00005,0.00005,0.00005,0.00004,0.00005,0.00005,0.00004,0.00005,0.00005,0.00005,0.00005,0.00005,0.0001,0.00005,0.00005,0.00005,0.00005,0.00005,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.0001,0.00004,0.00004,0.00004,0.00004,0.00004,0.00004,0.0001,0.0001,0.00004,0.00004,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.0001,0.00005],
+    [60,200,50,50,50,50,70,50,50,200,50,100,5,50,50,15,100,100,30,10,100,100,15,100,100,10,100,100,200,150,10,100,50,7,1000,300,800,20,800,800,300,300,130,80,60,40,170,300,50,800,40,700,15,30,400,350,30,100,400,300,60,20,120,90,9,80,70,15,50,30,50,60,30,180]
+]
+
+ne_peaks_nist = [
+    [533.07775,534.10938,534.32834,540.05618,556.27662,565.66588,571.92248,574.82985,576.44188,580.44496,582.01558,585.24879,587.28275,588.18952,590.24623,590.64294,594.48342,596.5471,597.46273,597.5534,598.79074,602.99969,607.43377,609.61631,612.84499,614.30626,616.35939,618.2146,621.72812,626.6495,630.47889,632.81646,633.44278,638.29917,640.2248,650.65281,653.28822,659.89529,665.20927,667.82762,671.7043,692.94673,702.40504,703.24131,705.12923,705.91074,717.39381,724.51666,747.24386,748.88712,753.57741,754.40443,772.46233,783.90529,792.71177,793.69961,794.31814,808.2458,811.85492,812.89108,813.64054,825.9379,826.60772,826.71162,830.03258,836.57466,837.7608,841.71606,841.84274,846.33575,848.44435,849.53598,854.46958,857.13524,859.12584,863.4647,864.70411,865.43831,865.5522,867.94925,868.19211,870.41116,877.16563,878.06226,878.37533,883.09072,885.38668,886.53063,886.57552,891.95006,898.85564,914.86716,920.17591,922.00601,922.15801,922.66903,927.55196,930.08527,931.05839,931.39726,932.65068,937.33078,942.53788,945.92095,948.66818,953.41629,954.74049,966.54197]
+]    
+
+# Create dicts for each laser
+neon_wl_514_nist_dict = _create_dict_for_laser(514, raman_range=(-500, 4000), peaks=ne_peaks_cwa[0])
+neon_wl_532_nist_dict = _create_dict_for_laser(532, raman_range=(-500, 4000), peaks=ne_peaks_cwa[0])
+neon_wl_633_nist_dict = _create_dict_for_laser(633, raman_range=(-500, 3500), peaks=ne_peaks_cwa[0])
+neon_wl_785_nist_dict = _create_dict_for_laser(785, raman_range=(-500, 3500), peaks=ne_peaks_cwa[0])
+
+# Your existing NEON_WL constant
 NEON_WL: Final = {
     785: neon_wl_785_nist_dict,
     633: neon_wl_633_nist_dict,
     532: neon_wl_532_nist_dict,
-    514: neon_wl_532_nist_dict,
-}
+    514: neon_wl_514_nist_dict, 
+}

src/ramanchada2/misc/utils/__init__.py

@@ -5,6 +5,7 @@
                                        abs_nm_to_shift_cm_1_dict,
                                        shift_cm_1_to_abs_nm_dict,
                                        laser_wl_nm,
+                                       filter_ref_lines_for_raman
                                        )
 
 from .svd import (svd_inverse,
@@ -18,6 +19,7 @@
                        )
 
 from .matchsets import (
-                       match_peaks,
+                       match_peaks_optimized, match_peaks_monotonic,
+                       match_peaks_monotonic_simple,
                        match_peaks_cluster
                        )