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For the second model (compound removal, Additional file 1: Figure S1B), whole compounds were removed at random.
The respective compounds were removed from the experimental setting.
Two compounds were removed as they had several "NA" values across multiple descriptors.
Finally, targets which have <20 active compounds were removed from the final dataset.
Lambda-cyhalothrin was not retained by GCB, while many interfering matrix compounds were removed.
As shown in Fig. 1, after extraction by HCl, more than 80%% basic nitrogen compounds were removed.
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Sulfur compounds are removed in processing, as they are toxic when breathed, are corrosive to plant and pipeline facilities, and are serious pollutants if burned in products made from sour gas.
Once the strong adsorptive compounds are removed, the reactions of cracking compounds are no longer restricted.
Fourier transform infrared spectroscopy (FTIR) showed that a fraction of amorphous compounds was removed.
One training set may be more or less compatible with the challenge set, even after common compounds are removed.
The hexane layer (top layer) which contained fatty compounds was removed and the entire process was repeated twice.
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