Source code for isocor.tests.test_all_cases
"""Test the entire correction process at low- and high-resolution to cover all the situations that can be encountered.
This aims to verify that no error will be raised during normal usage.
This set of tests correct a measurement vector (set to unity, i.e. [1,1,1,1]
for a compound with 3 atoms of the tracer element) in all the possible combinations of the following situations:
* formulas: C1, C2, O1, O2, O3P3N3H3C3
* tracer elements: 13C, 17O, 18O
* derivative: H, H2, O, O2
* purity: 100%
* resolution (for high-resolution correction only): 10000, 100000, 1000000
* correct NA: True, False
Total number of tests: 240
"""
import numpy as np
import pytest
import isocor as hrcor
[docs]@pytest.mark.parametrize("data", [{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "O2",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "C2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "17O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0, 0.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O1",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O2",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "18O",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": True,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 10000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 100000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]},
{"formula": "O3P3N3H3C3",
"resolution_at_400": 1000000,
"derivative_formula": "H",
"tracer": "13C",
"correct_NA_tracer": False,
"tracer_purity": [0.0, 1.0]}])
def test_correction_process_misc(data, data_iso):
"""Tests the entire correction process at high resolution.
Combination of all the following situations:
- formulas: O3P3N3H3C3, C1, O1, O2, C2, O1
- tracer elements: 13C (2 isotopes), 17O (3 isotopes), 18O (3 isotopes)
- derivative: H, H2, O, O2
- purity: 100%
- resolution: 10000, 100000, 1000000
- correct NA: True, False
Total number of tests: 240
"""
formula = data["formula"]
derivative_formula = data["derivative_formula"]
# Perform correction
hr_metabolite = hrcor.HighResMetaboliteCorrector(formula, data["tracer"], data_isotopes=data_iso,
resolution=data["resolution_at_400"],
resolution_formula_code="orbitrap",
mz_of_resolution=400,
derivative_formula=derivative_formula,
correct_NA_tracer=data["correct_NA_tracer"],
tracer_purity=data["tracer_purity"],
charge=1)
lr_metabolite = hrcor.LowResMetaboliteCorrector(formula, data["tracer"], data_isotopes=data_iso,
correct_NA_tracer=data["correct_NA_tracer"],
derivative_formula=derivative_formula,
tracer_purity=data["tracer_purity"])
tracer_element = data["tracer"][2]
v_measured = [1] * (hr_metabolite.formula[tracer_element] + 1)
_, v_corrected_hr, _, _ = hr_metabolite.correct(v_measured)
_, v_corrected_lr, _, _ = lr_metabolite.correct(v_measured)