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Table 3 List of 17 analytes in the package’s embeded data set

From: SIMAT: GC-SIM-MS data analysis tool

Analyte

QF

QL 1

QL 2

QL 3

RI

epsilon-caprolactam

56

98

170

171

703.8

norvaline

72

73

74

75

791.7

valine

144

73

147

218

897.5

urea

189

66

74

190

920.2

phosphoric acid

300

211

73

314

954.8

proline

59

142

143

216

978.5

threonine

117

218

219

291

1061.8

trans–hydroxy-L-proline

230

231

304

147

1134.2

aspartic acid

188

202

218

232

1191.3

phenylalanine

91

120

130

146

1223.4

glutamic acid d5

132

147

251

252

1289

glutamic acid

128

156

246

247

1292.1

lauric acid

257

129

132

57

1326.6

arabitol

217

205

117

319

1389.4

sorbose

103

217

218

307

1549.7

linoleic acid

67

75

81

337

1880.7

arachidic acid

117

129

132

145

2103.9

  1. QF: quantifier, QL: qualifier, RI: retention index (FAME)