removed p-NO2-alt from calibration

* removal is discussed within the script

ercid_doublecol.py

@@ -62,17 +62,22 @@ energs = {"p-H": (2.58, 0.15),
           "p-Me": (2.26, 0.13),
           "p-OMe": (1.93, 0.08),
           "p-NO2": (3.04, 0.12),
-          "p-NO2_alt": (2.68, 0.13),
+          #"p-NO2_alt": (2.68, 0.13), - Removed, commented below the table
           "BH_HH": (1.79, 0.11),
           "BH_MeMe": (1.55, 0.13),
           "BH_HOMe": (1.37, 0.14)}
 
+# This value is one from the Armenthrout paper - After discussion we decided to
+# remove it as a precaution as the dissociated bond differs from the others
+# (daughter is BnPy^+, not RBn^+). This can resolve into different kinetics and maybe a slightly deviated BDE_{tcid}
+
+
 # masses to select - parent, fragment
 ions = {"p-H": (170, 91),
         "p-Me": (184, 105),
         "p-OMe": (200, 121),
         "p-NO2": (215, 136),
-        "p-NO2_alt": (215, 169),
+        #"p-NO2_alt": (215, 169),
         "BH_HH": (246, 167),
         "BH_MeMe": (274, 195),
         "BH_HOMe": (276, 197)}
@@ -158,7 +163,8 @@ for n,i in enumerate(energs.keys()):
     xfit = np.linspace(x[0],x[-1],500)
     yfit = boltzmann(xfit, *parameters[0])
 
-    plot = figure.add_subplot(grid[int(n/2),n % 2], ylabel="$I_{frag}\ /\ \Sigma I$",
+    plot = figure.add_subplot(grid[int(n/2),n % 2], 
+                              ylabel="$I_{frag}\ /\ \Sigma I$",
                               xlim=(min(x), max(x)), ylim=(-0.1,1.1))
     plot.spines['top'].set_visible(False)
     plot.spines['right'].set_visible(False)
@@ -167,8 +173,8 @@ for n,i in enumerate(energs.keys()):
     plot.plot(xfit, yfit, color=[0,0,0,0.4])
     plot.plot(xline, yline, color=[0,0,0,0.7])
     plot.text(0.01, 1, 
-              "{}\n$AE={:.2f}$\n$E_{{tcid}}={}\ eV$\n$r^2={:.4f}$".format(
-        i, zerocross, energs[i][0], rsqrd), 
+              "{}\n$BDE_{{AE}}={:.2f}$\n$BDE_{{tcid}}={}\ eV$\n$r^2={:.4f}$"
+              .format(i, zerocross, energs[i][0], rsqrd), 
         transform=plot.axes.transAxes, va='top')
 
     xAE.append(zerocross)
@@ -185,8 +191,8 @@ figure.suptitle("Calibration plots\n{} - {}".format(
     time.ctime(min(dates)), time.ctime(max(dates))))
 
 print("Plotting the fitted values")
-plot = figure.add_subplot(grid[-1,:], xlabel="$AE$",
-                          ylabel="$E_{{tcid}}$")
+plot = figure.add_subplot(grid[-1,:], xlabel="BDE_$AE$",
+                          ylabel="$BDE_{{tcid}}$")
 plot.errorbar(xAE, yAE, yerr=yerrs, color = [0,0,0,0.4], linestyle='None' )
 plot.plot(xAE, yAE, '.', color = 'black')
 plot.plot((min(xAE), max(xAE)), (min(xAE)*k, max(xAE)*k), color = 'red')