expand starting limits for iterative error

Author: bmeluch

configuration/di_corems.toml

@@ -29,8 +29,8 @@ isRadical = false
 isProtonated = true
 isAdduct = false
 ionization_type = "ESI"
-min_ppm_error = -3.0
-max_ppm_error = 3.0
+min_ppm_error = -10
+max_ppm_error = 10
 min_abun_error = -100.0
 max_abun_error = 100.0
 mz_error_range = 1.5
@@ -62,8 +62,8 @@ max_picking_mz = 1200.0
 picking_point_extrapolate = 3
 calib_minimize_method = "Powell"
 calib_pol_order = 2
-max_calib_ppm_error = 1.0
-min_calib_ppm_error = -1.0
+max_calib_ppm_error = -0.23328219287450624
+min_calib_ppm_error = 2.147119550004857
 calib_sn_threshold = 2.0
 calibration_ref_match_method = "legacy"
 calibration_ref_match_method_implemented = [ "legacy", "merged",]