| enviPat-package |
Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry. |
| adducts |
Adduct list |
| check_chemform |
Check chemical formulas |
| check_ded |
Check if a chemical formula is subset in another one |
| check_several |
Check for overlapping molecules. |
| chemforms |
Set of exemplary chemical formulas for small molecules. |
| envelope |
Isotope pattern envelope calculation |
| enviPat |
Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry. |
| getR |
Interpolation of MS measurement resolution |
| isopattern |
Isotope pattern calculation |
| isotopes |
Stable isotopes |
| isowrap |
Combined (batch) calculation of isotope pattern, envelope and centroids/intensoids/valleys on interpolated resolutions. |
| mergeform |
Combine chemical formulas |
| multiform |
Multiply a chemical formula |
| resolution_list |
Resolutions (R) list for mass spectrometers |
| subform |
Subtract one chemical formula from another |
| vdetect |
Valley detection and centroidization |
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