"""Submodule providing a reference spectrum for aspirin."""
import numpy as np
from ..Spectrum import Spectrum
ASPIRIN_PRECURSOR_MZ: float = 181.0490
ASPIRIN_MZ: np.ndarray = np.array(
[
50.0149,
51.0228,
53.0385,
55.0177,
65.0384,
77.0383,
79.054,
80.0254,
81.0334,
91.0541,
92.0254,
93.0333,
94.0411,
95.049,
98.0361,
105.0333,
105.0445,
107.0489,
111.0439,
120.0203,
121.0282,
121.0394,
133.0282,
135.0438,
138.0308,
149.0231,
163.0386,
167.0337,
181.0491,
]
)
ASPIRIN_INTENSITIES: np.ndarray = np.array(
[
49377.4,
53422.1,
454244.5,
57881.0,
1997532.0,
825848.2,
1153465.5,
96202.8,
58626.8,
44573.8,
394779.8,
1129287.8,
56357.2,
1654496.5,
72487.3,
707899.4,
1119356.4,
207437.4,
587441.8,
166384.0,
9695889.0,
2506571.2,
5824675.0,
6124332.0,
78621.8,
34285450.0,
18191732.0,
69049.3,
120675.9,
]
)
[docs]
def aspirin() -> Spectrum:
"""Return a reference spectrum for aspirin."""
return Spectrum(
mz=ASPIRIN_MZ,
intensities=ASPIRIN_INTENSITIES,
metadata={"precursor_mz": ASPIRIN_PRECURSOR_MZ},
)