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author:

Li, Tianjun (Li, Tianjun.) [1] | Chen, Long (Chen, Long.) [2] | Gan, Min (Gan, Min.) [3]

Indexed by:

EI

Abstract:

Background: Mass spectra are usually acquired from the Liquid Chromatography-Mass Spectrometry (LC-MS) analysis for isotope labeled proteomics experiments. In such experiments, the mass profiles of labeled (heavy) and unlabeled (light) peptide pairs are represented by isotope clusters (2D or 3D) that provide valuable information about the studied biological samples in different conditions. The core task of quality control in quantitative LC-MS experiment is to filter out low-quality peptides with questionable profiles. The commonly used methods for this problem are the classification approaches. However, the data imbalance problems in previous control methods are often ignored or mishandled. In this study, we introduced a quality control framework based on the extreme gradient boosting machine (XGBoost), and carefully addressed the imbalanced data problem in this framework. Results: In the XGBoost based framework, we suggest the application of the Synthetic minority over-sampling technique (SMOTE) to re-balance data and use the balanced data to train the boosted trees as the classifier. Then the classifier is applied to other data for the peptide quality assessment. Experimental results show that our proposed framework increases the reliability of peptide heavy-light ratio estimation significantly. Conclusions: Our results indicate that this framework is a powerful method for the peptide quality assessment. For the feature extraction part, the extracted ion chromatogram (XIC) based features contribute to the peptide quality assessment. To solve the imbalanced data problem, SMOTE brings a much better classification performance. Finally, the XGBoost is capable for the peptide quality control. Overall, our proposed framework provides reliable results for the further proteomics studies. © 2019 The Author(s).

Keyword:

Chromatographic analysis Classification (of information) Isotopes Liquid chromatography Mass spectrometers Mass spectrometry Molecular biology Peptides Quality assurance Quality control Trees (mathematics)

Community:

  • [ 1 ] [Li, Tianjun]Department of Computer and Information Science, University of Macau Taipa, China
  • [ 2 ] [Chen, Long]Department of Computer and Information Science, University of Macau Taipa, China
  • [ 3 ] [Gan, Min]College of Mathematics and Computer Science, Fuzhou University, Fuzhou, Fujian, China

Reprint 's Address:

  • [chen, long]department of computer and information science, university of macau taipa, china

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Related Keywords:

Source :

BMC Bioinformatics

Year: 2019

Issue: 1

Volume: 20

3 . 2 4 2

JCR@2019

2 . 9 0 0

JCR@2023

ESI HC Threshold:162

JCR Journal Grade:2

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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