pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning

doi:10.1021/acs.analchem.0c05427

	pDeep3: Toward More Accurate Spectrum Prediction with Fast Few-Shot Learning
	Tarn, Ching 1,2; Zeng, Wen-Feng 1,2
	2021-04-13
发表期刊	ANALYTICAL CHEMISTRY
ISSN	0003-2700
卷号	93 期号:14 页码:5815-5822
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.
DOI	10.1021/acs.analchem.0c05427
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2016YFA0501301]
WOS研究方向	Chemistry
WOS类目	Chemistry, Analytical
WOS记录号	WOS:000640647600020
出版者	AMER CHEMICAL SOC
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/17837
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.Chinese Acad Sci, Key Lab Intelligent Informat Proc, Inst Comp Technol, CAS, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, 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.