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期刊论文 [51]
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Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database
期刊论文
ANALYTICAL CHEMISTRY, 2018, 卷号: 90, 期号: 24, 页码: 14321-14330
作者:
Sun, Xiaoshan
;
Ye, Yaorui
;
Xu, Guowang
;
Li, Zaifang
;
Lu, Xin
收藏
  |  
浏览/下载:53/0
  |  
提交时间:2019/06/20
Deep annotation of hydroxycinnamic acid amides in plants based on ultra-high-performance liquid chromatography-high-resolution mass spectrometry and its in silico database
期刊论文
Analytical chemistry, 2018, 卷号: 90, 期号: 24, 页码: 14321-14330
作者:
Li, Zaifang
;
Zhao, Chunxia
;
Zhao, Xinjie
;
Xia, Yueyi
;
Sun, Xiaoshan
收藏
  |  
浏览/下载:64/0
  |  
提交时间:2019/05/08
Identification of impurities in macrolides by liquid chromatography-mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure-retention relationship (QSRR)
期刊论文
2017, 卷号: 145, 页码: 262-272
作者:
Zhang, Xia
;
Li, Jin
;
Wang, Chen
;
Song, Danqing
;
Hu, Changqin
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/01/03
Impurity profiling
Quantitative structure-retention relationship
Liquid chromatography tandem mass spectrometry
16-membered ring macrolides
A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship
期刊论文
Molecular Informatics, 2014, 卷号: 33, 期号: 8, 页码: 503-513
作者:
Yan, Jun
;
Zhu, Wei-Wei
;
Kong, Bo
;
Lu, Hong-Bing
;
Yun, Yong-Huan
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/03
Quantitative structure‐activity relationship
Applicability domain
Model disturbance index
Outlier comparison
Retention index
Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data
期刊论文
TrAC - Trends in Analytical Chemistry, 2013, 卷号: 47, 页码: 37-46
作者:
Zhang, Liangxiao*
;
Tang, Chunlan
;
Cao, Dongsheng
;
Zeng, Yingxu
;
Tan, Binbin
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/03
AI
Artificial intelligence
CASE
Computer-aided structure elucidation
CI
Chemical ionization
DA
Dissimilarity analysis
ECL
Equivalent chain length
EI
Electron ionization or electron impact
FAME
Fatty-acid methyl ester
FCL
Fraction chain length
GC-MS
Gas chromatography-mass spectrometry
IR
Infrared
KNN
K-nearest neighbor
LDA
Linear discriminant analysis
m/z
Mass-to-charge ratio
NIST
National Institute of Standards and Technology
NMR
Nuclear magnetic resonance
PCA
Principal component analysis
PLS-DA
Partial least squares discriminant analysis
PUFA
Polyunsaturated fatty acid
QSAR
Quantitative structure-activity relationship
RI
Retention index
RT
Retention time
SVM
Support vector machine
TOF
Time-of-flight
UFA
Unsaturated fatty acid
UV
Ultraviolet
Gas chromatography coupled to mass spectrometry (GC-MS)
Data mining
Identification accuracy
Information extraction
Mass spectral characteristics
Mass spectral transfer
Multivariate analysis
Retention index (RI)
Small molecule
Structure elucidation
Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
期刊论文
journal of chromatography a, 2012, 卷号: 1223, 页码: 118-125
作者:
Yan, Jun
;
Cao, Dong-Sheng
;
Guo, Fang-Qiu
;
Zhang, Liang-Xiao
;
He, Min
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2015/11/09
Quantitative structure-retention relationship (QSRR)
Retention index
Flavor compounds
Polarity
Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
期刊论文
Journal of Chromatography A, 2012, 卷号: 1223, 页码: 118-125
作者:
Yan, Jun
;
Cao, Dong-Sheng
;
Guo, Fang-Qiu
;
Zhang, Liang-Xiao
;
He, Min
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/03
Flavor compounds
Polarity
Quantitative structure-retention relationship (QSRR)
Retention index
Retention Index System Transformation Method Incorporated Optimal Molecular Descriptors through Particle Swarm Optimization
期刊论文
INTELLIGENT COMPUTING THEORIES AND APPLICATIONS, ICIC 2012, 2012, 卷号: Vol.7390, 页码: 366-374
作者:
Zhang,Jun
;
Gao,Qingwei
;
Zheng,Chunhou
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/04/24
Particle
swarm
optimization
quantitative
structure-retention
relationship
retention
index
A new quantitative structure-retention relationship model for predicting chromatographic retention time of oligonucleotides
期刊论文
2011, 卷号: 54, 页码: 1064-1071
作者:
Zhao Wei[1]
;
Liang GuiZhao[1]
;
Chen YuZhen[2]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/11/28
A new quantitative structure-retention relationship model for predicting chromatographic retention time of oligonucleotides A new quantitative structure-retention relationship model for predicting chromatographic retention time of oligonucleotides
期刊论文
2011, 卷号: 54, 页码: 1064-1071
作者:
ZHAO Wei[1]
;
LIANG GuiZhao[1]
;
CHEN YuZhen[2]
;
YANG Li[1]
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/11/29
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