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Table 2 “Validation list” used for validation

From: rMSIcleanup: an open-source tool for matrix-related peak annotation in mass spectrometry imaging and its application to silver-assisted laser desorption/ionization

Chemical formula

Validation list

Type

Monoisotopic mass (n = 1)

PubChem CID

Refs

\([Ag]_{n}^{ + }\)

Positive class

Silver cluster

106.9051

104755

[27]

\(\left[ {AgF} \right]_{n}\)

Negative class

Neutral salt

125.903

62656

[28]

\(\left[ {AgCl} \right]_{n}\)

141.8734

24561

\(\left[ {AgBr} \right]_{n}\)

185.8229

66199

\(\left[ {AgI} \right]_{n}\)

233.809

24563

\(\left[ {AgH} \right]_{n}\)

Synthetic compound

107.9124

139654

\(\left[ {AgH_{2} } \right]_{n}\)

108.9202

92028350

\(\left[ {AgHe} \right]_{n}\)

110.9072

71348557

\(\left[ {AgNO_{3} } \right]_{n}\)

168.8924

24470

\(\left[ {AgTh_{2} } \right]_{n}\)

570.9807

71351869

\(\left[ {AgF_{2} } \right]_{n}\)

144.9014

82221

\(\left[ {AgBF_{4} } \right]_{n}\)

192.9111

159722

\(\left[ {C_{27} H_{56} + Ag} \right]_{n}^{ + }\)

Plants, wax, insects’ pheromones

487.3428

[29]

\(\left[ {C_{29} H_{60} + Ag} \right]_{n}^{ + }\)

515.3741

\(\left[ {C_{31} H_{64} + Ag} \right]_{n}^{ + }\)

543.4054

\(\left[ {C_{26} H_{54} O + Ag} \right]_{n}^{ + }\)

Plant wax

489.322

\(\left[ {C_{28} H_{58} O + Ag} \right]_{n}^{ + }\)

517.3533

\(\left[ {C_{30} H_{62} O + Ag} \right]_{n}^{ + }\)

545.3846

\(\left[ {C_{26} H_{52} O_{2} + Ag} \right]_{n}^{ + }\)

Wax

503.3013

\(\left[ {C_{30} H_{60} O_{2} + Ag} \right]_{n}^{ + }\)

559.3639

  1. The “positive class” consists of silver clusters. The “negative class” consists of neutral silver salts, synthetic silver compounds and silver adducts that are not expected to be found in animal samples. The index n denotes the number of atoms or molecules inside the cluster. The minimum and maximum value of n depend on the monoisotopic mass of the atom or molecule and the mass range of the dataset