The precision prediction of peptide retention time (RT) plays an increasingly important role in liquid chromatography–tandem mass spectrometry (LC–MS/MS) based proteomics. Owing to the high reproducibility of liquid chromatography, RT prediction provides promising information for both identification and quantification experiment design. In this work, we present a Locus-specific Retention Predictor (LsRP) for precise prediction of peptide RT, which is based on amino acid locus information and Support Vector Regression (SVR) algorithm. Corresponding to amino acid locus, each peptide sequence was converted to a featured locus vector consisting of zeros and ones. With locus vector information from LC-MS/MS data sets, an SVR computational process was trained and evaluated. LsRP finally provided a prediction correlation coefficient of 0.95~0.99. We compared our method with two common predictors. Results showed that LsRP outperforms these methods and tracked up to 30% extra peptides in an extraction RT window of 2 min. A new strategy by combining LsRP and calibration peptide approach was then proposed, which open up new opportunities for precision proteomics.
The main purpose is to figure out the involved synergistic effects by combining sono-Fenton using in situ generated H2O2 and the photocatalytic process of P25 under visible light (Vis/P25). Two emerging contaminants, dimethyl phthalate (DMP) and diethyl phthalate (DEP), with similar structure but different properties were selected to examine the influence of hydrophilic and hydrophobic properties of target pollutants. Results show that there is synergy between sono-Fenton and Vis/P25, and more significant synergy can be obtained with low dose of Fe3+ or Fe2+ (0.02 mM) and for more hydrophilic DMP. Based on systematic analysis, the primary mechanism of the synergy is found to be the fast regeneration of Fe2+ by photo-electrons from P25 photocatalysis, which plays the dominant role when the Fe3+/Fe2+ concentration is low (0.02 mM). However, at high Fe3+/Fe2+ concentration (0.5 mM), the photoreduction of Fe(III) to Fe2+ can play a key role with relatively low efficiency. By studying the degradation intermediates of both DMP and DEP, the degradation pathways can be determined as the hydroxylation of aromatic ring and the oxidation of the aliphatic chain. Better mineralization performance is achieved for DMP than that for DEP due to the enhanced utilization efficiency of H2O2 by accelerating Fe2+ regeneration.
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