diff --git a/specification.md b/specification.md index c54b863..23cc09c 100644 --- a/specification.md +++ b/specification.md @@ -39,3 +39,20 @@ isotopes. - mztol is in terms of ppm. - mzfrac is in terms of absolute. - 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.