Prediction of Gas Chromatography-Mass Spectrometry Retention Times of Pesticide Residues by Chemometrics Methods

<table>Plot of the calculated <svg height="12.8875" id="M92" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 13.7375 12.8875" width="13.7375" xmlns="http://www.w3.org/2000/svg">
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<tspan style="font-size: 12.50px; " x="0" y="0">𝑡</tspan>
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<text transform="matrix(1,0,0,-1,-68.04,61.74)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑅</tspan>
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</svg> by MLR method versus the experimental values for training, test, and validation sets (a) and the plot of retention time values predicted by 6–7–1 feed forward ANN (<svg height="12.8875" id="M93" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 13.7375 12.8875" width="13.7375" xmlns="http://www.w3.org/2000/svg">
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<g transform="translate(72,-61.69)">
<text transform="matrix(1,0,0,-1,-71.95,64.86)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑡</tspan>
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<text transform="matrix(1,0,0,-1,-68.04,61.74)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑅</tspan>
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</svg> (ANN)) against the experimental values (<svg height="12.8875" id="M94" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 13.7375 12.8875" width="13.7375" xmlns="http://www.w3.org/2000/svg">
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<g transform="translate(72,-61.69)">
<text transform="matrix(1,0,0,-1,-71.95,64.86)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑡</tspan>
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<text transform="matrix(1,0,0,-1,-68.04,61.74)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑅</tspan>
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</svg> (EXP)) (b).</table>

Journal of Chemistry

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Figure 4

Figure 4: Prediction of Gas Chromatography-Mass Spectrometry Retention Times of Pesticide Residues by Chemometrics Methods 