pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning
文献类型：期刊论文
| 作者 | Tarn, Ching1,2; Zeng, Wen-Feng1,2 |
| 刊名 | ANALYTICAL CHEMISTRY
 |
| 出版日期 | 2021-04-13 |
| 卷号 | 93期号:14页码:5815-5822 |
| ISSN号 | 0003-2700 |
| DOI | 10.1021/acs.analchem.0c05427 |
| 英文摘要 | Spectrum prediction using deep learning has attracted a lot of attention in recent years. Although existing deep learning methods have dramatically increased the prediction accuracy, there is still considerable space for improvement, which is presently limited by the difference of fragmentation types or instrument settings. In this work, we use the few-shot learning method to fit the data online to make up for the shortcoming. The method is evaluated using ten data sets, where the instruments includes Velos, QE, Lumos, and Sciex, with collision energies being differently set. Experimental results show that few-shot learning can achieve higher prediction accuracy with almost negligible computing resources. For example, on the data set from a untrained instrument Sciex-6600, within about 10 s, the prediction accuracy is increased from 69.7% to 86.4%; on the CID (collision-induced dissociation) data set, the prediction accuracy of the model trained by HCD (higher energy collision dissociation) spectra is increased from 48.0% to 83.9%. It is also shown that, the method is not critical to data quality and is sufficiently efficient to fill the accuracy gap. The source code of pDeep3 is available at http://pfind.ict.ac.cn/software/pdeep3. |
| 资助项目 | National Key Research and Development Program of China[2016YFA0501301] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000640647600020 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/17836]  |
| 专题 | 中国科学院计算技术研究所期刊论文_英文 |
| 通讯作者 | Zeng, Wen-Feng |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Key Lab Intelligent Informat Proc, Inst Comp Technol, CAS, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tarn, Ching,Zeng, Wen-Feng. pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning[J]. ANALYTICAL CHEMISTRY,2021,93(14):5815-5822. |
| APA | Tarn, Ching,&Zeng, Wen-Feng.(2021).pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning.ANALYTICAL CHEMISTRY,93(14),5815-5822. |
| MLA | Tarn, Ching,et al."pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning".ANALYTICAL CHEMISTRY 93.14(2021):5815-5822. |
入库方式： OAI收割
来源：计算技术研究所
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