Table 2 Detailed performance comparisons of individual baseline methods against those with either of the two strategies of applying a heuristic

From: A large language model for deriving spectral embeddings for accurate compound identification in mass spectrometry

 

Recall@1 (%)

Recall@10 (%)

Method

Baseline

Filter

Weighted (α = 0.9/0.5)

Baseline

Filter

Weighted (α = 0.9/0.5)

Spec2Vec

58.3

49.4

53.4 / 43.7

85.7

61.8

81.9 / 62.6

WCS

56.5

45.6

50.3 / 43.5

84.1

58.1

78.8 / 62.5

CS

28.6

27.3

23.1 / 20.8

56.6

49.9

48.1 / 41.0

LLM4MS

66.3

58.0

62.7 / 53.1

92.7

65.6

89.5 / 76.2

  1. "Baseline” refers to the baseline methods. The “Filter” applies the base-peak matching heuristic before searching using a baseline method. The “Weighted” combines the score of a baseline method with that obtained from the heuristic using different weighting parameters (α). The best row-wise results are highlighted in bold.
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