Decomp[100, 101]

for arbitrary alphabets of elements


requires only little memory


swift in practice

SIRIUS[102], [103]^{∗}

implementing Decomp approach for MS


decomposing realvalued masses

“Seven GoldenRules” [104]

to filter molecular formulas

Simulating isotope patterns

IsoPro[105]

multinomial expansion to predict “center masses”


memory and timeconsuming

Mercury[106]

pruning by probability thresholds and/ormass range


reduced memory and time consumption


reduced accuracy of the predictions

Emass[107]^{∗} &SIRIUS[102]^{∗}

iterative (stepwise) computation of isotopepattern


probabilityweighted center masses


probabilities and masses are updated as atomsare added

IsoDalton[108]

models the folding procedure as a Markovprocess

BRAIN[109]^{∗}

NewtonGirard theorem and Vietes formulae to calculate intensities and masses

Fourier[110]^{∗}

2D Fast Fourier Transform that splits up thecalculation in a coarse and a fine structure


running time improvement for large compounds

Scoring candidate compounds

SigmaFit

commercial software by Bruker Daltonics

SIRIUS[102]^{∗}

Bayesian statistics for scoring intensities andmasses of the isotope pattern

MZmine[111]

simple scoring based only on intensities
