kaizadp
commented
5 years ago | 203.1077 | 13 | 16 | 2 | 0 | 0 | 0 | 0 | CHO | Lignin | 204.1150 | C13H16O2 | 0.3636364 | 0.41666667 | 6 | 4 | 4 | 202.8809 | 0.11911225 | -0.9230769 | 0.15384615 | 1.2307692 | 0.00000000 | 0.0000000 | NA | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 203.1078 | 13 | 16 | 2 | 0 | 0 | 0 | 0 | CHO | Lignin | 204.1151 | C13H16O2 | 0.3636364 | 0.41666667 | 6 | 4 | 4 | 202.8810 | 0.11898279 | -0.9230769 | 0.15384615 | 1.2307692 | 0.00000000 | 0.0000000 | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- |
if two peaks are different by 0.0001 m/z and have the same formula assignment, do we combine them? would it be easier to use molecular formula as the defining term instead of mass?
for now, sticking to mass and keeping the peaks separate.