Commit cf423bf0 authored by Yan's avatar Yan
Browse files

removed p-NO2-alt from calibration

* removal is discussed within the script
parent 0e4a02a7
......@@ -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')
......
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