Includes necessary columns for formulae:
C, H, O, N, S.
Provides columns corresponding to formulae lists which should contain the intensity values for each formula.
The name of the formulae list column will be treated as formulae list's id. To group formulae lists, assign them a common name and add a dash with any letter, i.e. for sample CHA, corresponding formulae lists are CHA-a, CHA-b, etc.
Input a general table: if a formula is present in one formulae list and not in another, put a zero for the latter.
Test dataset
.csv input general table of formulae lists test dataset: can be compared against toy database
Includes formulae lists detected for the following samples: ESFA, PLFA, SRFA, SRNOM (each measured by 2 different instruments; published by Hawkes et al.); SRFA-u measured and published by Kim et al.;
and SRFA sample measured using laser desorption/ionization (SRFA-s; published by Blackburn et al.).
Includes formulae lists for 10 types of samples:
CHA, SFA-Ctk, SFA-Pd, SHA-Ctk, SHA-Pd, SRHA, ESFA, PLFA, SRFA, SRNOM.
Each of CHA, SFA-Ctk, SFA-Pd, SHA-Ctk, SHA-Pd, SRHA was analyzed by 7 instruments (published by Zherebker et al.).
Each of ESFA, PLFA, SRFA, SRNOM was analyzed by 17 instruments (published by Hawkes et al.)
Each of CHA, SFA-Ctk, SFA-Pd, SHA-Ctk, SHA-Pd, SRHA was analyzed by 7 instruments (published by Zherebker et al.).
Each of ESFA, PLFA, SRFA, SRNOM was analyzed by 17 instruments (published by Hawkes et al.)