Table 1. Characteristics and performance of the tested algorithms.

Algorithm	Algorithm Type	Execution Time	Scalable	Optimization
Greedy	Deterministic	Very short	Yes	Very low
Backtracking	Deterministic	Very long	No	Low
Genetic Algorithm	Stochastic	Short	Yes	Not possible
Simulated Annealing	Stochastic	Short	Yes	High

The scoring function in the deterministic algorithms is based on achieving zero signal overlap (Scoring = Ni, where N_i: number of fragments in the mixture) while in stochastic algorithms the scoring function is based on achieving minimal signal overlap (, where N_ov: number of overlapped signals of compound i, and N_t: total number of signals of compound i).