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junikimm717 4 years ago
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      specification.md

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specification.md

@ -39,3 +39,20 @@ isotopes.
- mztol is in terms of ppm. - mztol is in terms of ppm.
- mzfrac is in terms of absolute. - mzfrac is in terms of absolute.
- PPM = true always - PPM = true always
- First pass - (identify all of the fragments where chlorinated/brominated
compounds are found and carbon)
- If isotopes exist, which ones have chlorines/bromines...
- return a data frame.
- No statistical testing required (check if it is chlorine or bromine)
- Isotopes to check (Carbon, Sulfur, Chlorine, Bromine all have n+2) (check make.isos object)
- **set all rules to false**
## Isotopes
- These isotopes will tend to have different intensities
- Part of the reasoning can be attributed to differences.
- Forseeable future, adapt to different isotopes.
- Capture multiple outputs of different isotopes.
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