B C E G I K M O ● ● ● 2210.5 C2 A C E G I K Figure 1: 1 M O ● LR/PR LR/PR−outliers TPS 2210.0 ● ● ●●●● ● ●● ●●● ●● ● ●● ● ●● ● ● ●● ●● ● ●● ● ● ● ●● ● ● ● ●● ●● ● ●● ●● ●●● ● ● ●● ● ●● ● ●● ● ●●● ● ●● ●● ● ●● ● ● ● ●● ● ● ● ● ● ● ●●● ●● ● ● ●● ●● ●●● ●● ● ●●● ● ●● ● ● ● ●●●● ●●●● ●● ● ●● ● ● ●● ●● ● ●● ● ●●● ●● ● ● ●● ●● ● ● ● ● ●●● ● ● ●●●● ● ●● ●● ●●● ● ●●●● ● ● ● ●●● ●●● ● ●● ● ● ●● ● ● ● ●●●●● ● ● ●●●●● ● ●● ●●●● ● ●● ●● ● ● ● ● ● ●●●● ●● ●●●● ● ●● ● ● ●● ● ● ● ●● ●● ● ●● ● ● ● ●● ● ●●● ●● ● ●●●● ●● ● ●● ● ● ●● ●● ● ● ● ● ●● ● ● ● ● ●● ● ● ●● ● ● ● ● ● ●● ● ● ●● ●● ●● ● ●● ●●●●● ● ●● ● ● ● ● ●●● ● ● ● ● ● ● ●● ●● ● ● ● ● ●● ● ● ● ● ● ● ●● ● ●●● ● ● 300 200 sample 100 24 23 22 21 20 19 18 17 16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 C1 0 24 23 22 21 20 19 18 17 16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 2.338e−04 2211.0 2211.5 m/z ●● ● ● ●● ● ● ●● ● ● ● ● ● ● ● ●● ● ●● ●●● ● ● ● ● ● ● ●●●● ●● ● ● ● ● ●● ●● ● ● ● ●● ● ●● ● ● ● ● ● ● ● ● ●● ● ● ● ● ●● ● ● ● ●● ● ● ● ●● ● ● ●● ● ●●● ● ● ● ● ● ● ●●● ● ●●● ● ●● ● ● ●● ● ● ● ● ● ● ● ● ●● ●●● ● ● ● ● ● ● ● ●● ●● ●● ● ● ● ●● ● ● ● ● ● ● ●● ● ●● ● ●● ● ● ● ●● ● ● ●● ●● ● ● ● ● ●● ● ●●●●●● ● ● ● ●● ● ●● ●● ● ● ● ● ● ● ● ● ●● ● ●●● ● ● ●●● ●●●●●●● ● ● ● ● ●●●● ● ● ●● ●●● ● ● ● ● ● ● ● ● ● ● ●● ● ● ● ●●●● ● ●● ● ● ●●● ● ● ● ● ●● ● ● ●● ● ●● ● ● ● ●●● ● ●● ● ● ● ● ● ●● ● ● ●● ● ●●●● ●● ●●● ● ●● ● ● ● ● ● ● ● ● ● ● ●● ● ● ●● ● ● ● 300 S −9.288e−06 200 S A Coeff.Slope −2.524e−04 sample 1.295e−04 ● LR/PR LR/PR−outliers TPS 100 Coeff.Slope −4.817e−04 0 A −1.093e−03 842.2 842.3 842.4 842.5 842.6 842.7 m/z
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