nomspectra.brutto module
- nomspectra.brutto.brutto_gen(elems: Optional[dict] = None, rules: bool = True) pandas.core.frame.DataFrame[source]
Generete brutto formula dataframe
- Parameters
elems (dict) – Dictonary with elements and their range for generate brutto table Example: {‘C’:(1,60),’O_18’:(0,3)} - content of carbon (main isotope) from 1 to 59, conent of isotope 18 oxygen from 0 to 2. By default it is {‘C’:(4, 51),’H’:(4, 101),’O’:(0,26), ‘N’:(0,4), ‘S’:(0,3)}
rules (bool) – Rules: 0.25<H/C<2.2, O/C < 1, nitogen parity, DBE-O <= 10. By default it is on, but for tmds should be off
- Returns
Dataframe with masses for elements content
- Return type
pandas Dataframe
- nomspectra.brutto.elements_table() pandas.core.frame.DataFrame[source]
Table with exact mass of element and their isotop abundance
- Returns
Dataframe with exact mass of element and their isotop abundance
- Return type
Pandas DataFrame