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