def dd_from_slope(st_slope, en_slope):
dt = Datafile('./data/b3_alkanes.dxf')
tss = dt.active_traces(all_tr=True)
pf_opts = {'init_slope': 500, 'start_slope': 100, 'end_slope': 100, \
'min_peak_height': 50, 'max_peak_width': 1.5}
pf_opts['start_slope'] = st_slope
pf_opts['end_slope'] = en_slope
pts = find_peaks_iso(tss, simple_peak_find, pf_opts, mp=False)
pks = integrate_peaks(tss, pts, drop_integrate, \
{}, isomode=True, mp=False)
dt.children += pks
for pk in pks:
if pk.area(44) > 1000:
pk.info['p-type'] = 'Isotope Standard'
#import IPython; IPython.embed()
tot_off = []
for pk in pks:
tdiff = known_times - float(pk.info['p-s-time'])
if np.abs(tdiff).min() < 0.1:
known_dv = known_d13cs[np.abs(tdiff).argmin()]
tot_off.append(float(pk.d13C()) - known_dv)
dt.children = []
return np.average(tot_off), np.std(tot_off), len(tot_off)
def dd_from_slope(st_slope, en_slope):
dt = Datafile('./data/b3_alkanes.dxf')
tss = dt.active_traces(all_tr=True)
pf_opts = {'init_slope': 500, 'start_slope': 100, 'end_slope': 100, \
'min_peak_height': 50, 'max_peak_width': 1.5}
pf_opts['start_slope'] = st_slope
pf_opts['end_slope'] = en_slope
pts = find_peaks_iso(tss, simple_peak_find, pf_opts, mp=False)
pks = integrate_peaks(tss, pts, drop_integrate, \
{}, isomode=True, mp=False)
dt.children += pks
for pk in pks:
if pk.area(44) > 1000:
pk.info['p-type'] = 'Isotope Standard'
#import IPython; IPython.embed()
tot_off = []
for pk in pks:
tdiff = known_times - float(pk.info['p-s-time'])
if np.abs(tdiff).min() < 0.1:
known_dv = known_d13cs[np.abs(tdiff).argmin()]
tot_off.append(float(pk.d13C()) - known_dv)
dt.children = []
return np.average(tot_off), np.std(tot_off), len(tot_off)
def integrate_peaks(self, tss, found_peaks, isomode=False, mp=False):
submnu = self.ui.actionIntegrator.menu().children()
opt = [i for i in submnu if i.isChecked()][0].text()
int_f = aston.qtgui.MenuOptions.integrators[opt]
int_fopts = self.get_f_opts(int_f)
return integrate_peaks(tss, found_peaks, int_f, int_fopts, isomode, mp)
def integrate_peaks(self, tss, found_peaks, isomode=False, mp=False):
opt = self.state['integrator']
int_f = aston.qtgui.MenuOptions.integrators[opt]
int_fopts = self.get_f_opts(int_f)
return integrate_peaks(tss, found_peaks, int_f, int_fopts, isomode, mp)
