.filter(Integration.filename.like('%SX3555%.D'))
.order_by(Integration.date)
.all())
vocs = session.query(Standard).filter(Standard.name == 'vocs').one()
vocs = [q.name for q in vocs.quantifications]
cc416168_certification = session.query(Standard).filter(Standard.name == 'cc416168').one()
sx3555_certification = session.query(Standard).filter(Standard.name == 'sx3555').one()
# quantify all compounds in SX3555 with CC416168
all_in_sx3555 = []
for cc416168, sx3555, blank_2500 in zip(cc416168_set, sx3555_set, blank_2500_set):
cc416168 = blank_subtract(cc416168, vocs, session, blank=blank_2500)
sx3555 = blank_subtract(sx3555, vocs, session, blank=blank_2500)
# CC416168 defaults to using the same blank as the sample -- OK here
all_quant = SampleQuant(sx3555, cc416168, blank_2500, cc416168_certification)
all_quant.quantify()
all_in_sx3555.append(all_quant)
compile_quant_report(all_in_sx3555, 'SX3555', 'CC416168', sx3555_certification.quantifications,
date=datetime(2019, 3, 20))
# quantify all compounds in CC416168 with SX3555
all_in_cc416168 = []
blank_run = (session.query(GcRun).join(
Integration, Integration.run_id == GcRun.id).filter(
GcRun.date > datetime(2019, 11, 12, 3),
GcRun.date < datetime(2019, 11, 12, 6)).filter(
Integration.filename.like('%Blank2500.D')).one_or_none())
assert len(standard_runs) == len(
ambient_runs), "Unequal number of standard and ambient runs found!"
ambients = []
standards = []
# last_standard = None
for ambient_run, standard_run in zip(ambient_runs, standard_runs):
blank_subtract(ambient_run, vocs, session, blank=blank_run)
blank_subtract(standard_run, vocs, session, blank=blank_run)
quant = SampleQuant(ambient_run, standard_run, blank_run,
standard_to_quantify_with)
quant.quantify()
#
# if last_standard:
# alt_quant = SampleQuant(ambient_run, last_standard, blank_run, standard_to_quantify_with)
# alt_quant.quantify()
#
# last_standard = standard_run
ambient_run = session.merge(
ambient_run) # merge the quantified run, then add to list
Standard.name == 'cc416168').one()
cc464566_certification = session.query(Standard).filter(
Standard.name == 'cc464566').one()
sx3556_certification = session.query(Standard).filter(
Standard.name == 'sx3556').one()
# quantify VOCs in SX3556 with CC464566, and quantify all in SX3556 with CC416168
vocs_in_sx3556 = []
all_in_sx3556 = []
for blank_1000, cc464566, sx3556 in zip(blank_1000_set, cc464566_set,
sx3556_set):
cc464566 = blank_subtract(cc464566, vocs, session, blank=blank_1000)
sx3556 = blank_subtract(sx3556, vocs, session, blank=blank_2500)
# VOC standard CC464566 is 1000s sample, needs 1000s blank
voc_quant = SampleQuant(sx3556,
cc464566,
blank_2500,
cc464566_certification,
standard_blank=blank_1000)
voc_quant.quantify()
vocs_in_sx3556.append(voc_quant)
compile_quant_report(vocs_in_sx3556,
'SX3556',
'CC464566',
vocs = session.query(Standard).filter(Standard.name == 'vocs').one()
vocs = [q.name for q in vocs.quantifications]
cc464566_certification = session.query(Standard).filter(
Standard.name == 'cc464566').one()
sx3555_certification = session.query(Standard).filter(
Standard.name == 'sx3555').one()
# quantify VOCs in SX3555 with CC464566
vocs_in_sx3555 = []
for blank_2500, cc464566, sx3555 in zip(blank_2500_set, cc464566_set,
sx3555_set):
cc464566 = blank_subtract(cc464566, vocs, session, blank=blank_1250)
sx3555 = blank_subtract(sx3555, vocs, session, blank=blank_2500)
# VOC standard CC464566 is 1000s sample, needs 1000s blank
voc_quant = SampleQuant(sx3555,
cc464566,
blank_2500,
cc464566_certification,
standard_blank=blank_1250)
voc_quant.quantify()
vocs_in_sx3555.append(voc_quant)
compile_quant_report(vocs_in_sx3555,
'SX3555',
'CC464566',
certified_values_of_sample = (session.query(Standard)
.filter(Standard.name == 'cc412022_noaa_provided')
.one().quantifications)
# get standard cert values for the sample being quantified
vocs = session.query(Standard).filter(Standard.name == 'vocs').one_or_none()
vocs = [q.name for q in vocs.quantifications]
samples = (session.query(GcRun).join(Integration, Integration.run_id == GcRun.id)
.filter(GcRun.date > datetime(2019, 11, 12), GcRun.date < datetime(2019, 11, 13))
.filter(Integration.filename.like('%CC412022___.D'))
.order_by(GcRun.date)
.all())
standards = (session.query(GcRun).join(Integration, Integration.run_id == GcRun.id)
.filter(GcRun.date > datetime(2019, 11, 12), GcRun.date < datetime(2019, 11, 13))
.filter(Integration.filename.like('%CC416168___.D'))
.order_by(GcRun.date)
.all())
quants = []
for sample, standard in zip(samples, standards):
blank_subtract(sample, vocs, session, blank=None, force_no_blank=True)
blank_subtract(standard, vocs, session, blank=None, force_no_blank=True)
quant = SampleQuant(sample, standard, None, standard_to_quantify_with)
quant.quantify()
quants.append(quant)
compile_quant_report(quants, 'CC412022', 'CC416168', certified_values_of_sample, date=datetime(2019, 11, 12))
blank = (session.query(GcRun).join(Integration, Integration.run_id == GcRun.id)
.filter(GcRun.date > day, GcRun.date < day_end)
.filter(Integration.filename.like('%Blank2500.D'))
.order_by(GcRun.date)
.one_or_none())
# print(sample.date)
# print(f'Toluene sample: {search_for_attr_value(sample.compounds, "name", "toluene").pa}')
# print(f'Toluene standard: {search_for_attr_value(quantifier.compounds, "name", "toluene").pa}')
# print(f'Toluene blank: {search_for_attr_value(blank.compounds, "name", "toluene").pa}\n')
if not sample or not quantifier or not blank:
print(f'Sample, standard or blank not found for {day}.')
continue
sample = blank_subtract(sample, vocs, session, blank)
quantifier = blank_subtract(quantifier, vocs, session, blank)
quant = SampleQuant(sample, quantifier, blank, standard_to_quantify_with)
quant.quantify()
quant_runs.append(quant)
compile_quant_report(quant_runs, 'CC412022', 'CC416168', certified_values_of_sample, date=datetime(2019, 11, 16))
# report for CC412022 Qx CC416168 finished, values to be re-assigned for vice versa
standard_to_quantify_with = session.query(Standard).filter(Standard.name == 'cc412022_noaa_provided').one_or_none()
# get standard cert values for the quantifier
certified_values_of_sample = session.query(Standard).filter(Standard.name == 'cc416168').one().quantifications
# get standard cert values for the sample being quantified
Integration.filename == '2019_03_19_Room2500.D').one())
ambient = (session.query(GcRun).join(
Integration, Integration.run_id == GcRun.id).filter(
Integration.filename == '2019_03_19a_02.D').one())
standard = session.query(Standard).filter(Standard.name == 'cc416168').one()
voc_standard_list = session.query(Standard).filter(
Standard.name == 'vocs').one()
vocs = [q.name for q in voc_standard_list.quantifications]
ridgeline.working_std = standard_run
ridgeline.standard = standard
ridgeline = blank_subtract(ridgeline, vocs, session, blank=blank)
glass.working_std = standard_run
glass.standard = standard
glass = blank_subtract(glass, vocs, session, blank=blank)
room.working_std = standard_run
room.standard = standard
room = blank_subtract(room, vocs, session, blank=blank)
room.quantify()
ambient.working_std = standard_run
ambient.standard = standard
standard = session.query(Standard).filter(Standard.name == 'cc416168').one()
voc_standard_list = session.query(Standard).filter(
Standard.name == 'vocs').one()
vocs = [q.name for q in voc_standard_list.quantifications]
quantlist = session.query(Standard).filter(
Standard.name == 'quantlist').one().quantifications
quantlist = [q.name for q in quantlist]
room.working_std = standard_run
room.standard = standard
standard_run = blank_subtract(standard_run,
vocs,
session,
blank=None,
force_no_blank=True)
room = blank_subtract(room, vocs, session, blank=None, force_no_blank=True)
room.quantify()
ambient.working_std = standard_run
ambient.standard = standard
ambient = blank_subtract(ambient,
vocs,
session,
blank=None,
force_no_blank=True)
ambient.quantify()
Integration.filename == '2018_10_15_room_2500.D').one())
ambient = (session.query(GcRun).join(
Integration, Integration.run_id == GcRun.id).filter(
Integration.filename == '2018_10_15_ambient.D').one())
standard = session.query(Standard).filter(Standard.name == 'cc416168').one()
voc_standard_list = session.query(Standard).filter(
Standard.name == 'vocs').one()
vocs = [q.name for q in voc_standard_list.quantifications]
room.working_std = standard_run
room.standard = standard
room = blank_subtract(room, vocs, session, blank=blank)
room.quantify()
ambient.working_std = standard_run
ambient.standard = standard
ambient = blank_subtract(ambient, vocs, session, blank=blank)
ambient.quantify()
for run in [room, ambient]:
session.merge(run)
session.commit()
compile_enhancement_comparison(ambient,
room,