Algorithm development Clausole campione

Algorithm development. 9.2.1 Previous algorithms and criticisms 1. Importation of the raw .csv table and addition of 17 columns named: C; H; N, S, O, 13C, 34S, Na, ▇▇▇▇ ▇.Mass, DBE, N comp, C, H, N, S, O, 13C, 34S. The new table formed has 25 columns and it was called xcalraw. 2. The algorithm for each row takes the molecular formulas, that have the general structure of ▇▇▇▇▇▇▇, and splits them writing in the corresponding columns the number each elements present in the formula. 3. The algorithm selected only the molecular formulas with: mass errors >ppm-lower; mass error <ppm-upper;12C+13C > 0; 4) H > 1; H(+1 if Na adduct)/( 12C+13C) < H/Cmax; H(+1 if Na adduct)/( 12C+13C) > H/Cmin; N/(12C+13C) < N/Cmax; N/(12C+13C) > N/Cmin; O/(12C+13C) <O/Cmax; O/(12C+13C) >O/Cmin; S/(C+13C) <S/Cmax. 4. The algorithm copied the elemental composition in the columns corresponding to the neutral molecular formulas. For the concerning of hydrogen the number is decreased by 1 or in the case of Na is present no subtraction is performed. The model considers all the ions M+H or M+Na.