-
1
-
-
0032694577
-
'Metabonomics': Understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data
-
Nicholson JK, Lindon JC, Holmes E. 'Metabonomics': understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data. Xenobiotica 29(11), 1181-1189 (1999).
-
(1999)
Xenobiotica
, vol.29
, Issue.11
, pp. 1181-1189
-
-
Nicholson, J.K.1
Lindon, J.C.2
Holmes, E.3
-
2
-
-
78650755755
-
Database searching for structural identification of metabolites in complex biofluids for mass spectrometry-based metabonomics
-
Kertesz TM, Hill DW, Albaugh DR, Hall LH, Hall LM, Grant DF. Database searching for structural identification of metabolites in complex biofluids for mass spectrometry-based metabonomics. Bioanalysis 1(9), 1627-1643 (2009).
-
(2009)
Bioanalysis
, vol.1
, Issue.9
, pp. 1627-1643
-
-
Kertesz, T.M.1
Hill, D.W.2
Albaugh, D.R.3
Hall, L.H.4
Hall, L.M.5
Grant, D.F.6
-
3
-
-
84861499898
-
Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry
-
Hall LM, Hall LH, Kertesz TM et al. Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry. J. Chem. Inf. Model. 52, 1222-1237 (2012).
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1222-1237
-
-
Hall, L.M.1
Hall, L.H.2
Kertesz, T.M.3
-
4
-
-
49049121462
-
Mass spectral metabonomics beyond elemental formula: Chemical database querying by matching experimental with computational fragmentation spectra
-
Hill DW, Kertesz TM, Fontaine D, Friedman R, Grant DF. Mass spectral metabonomics beyond elemental formula: Chemical database querying by matching experimental with computational fragmentation spectra. Anal. Chem. 80, 5574-5582 (2008).
-
(2008)
Anal. Chem.
, vol.80
, pp. 5574-5582
-
-
Hill, D.W.1
Kertesz, T.M.2
Fontaine, D.3
Friedman, R.4
Grant, D.F.5
-
5
-
-
84868558116
-
MolFind: A Software Package Enabling HPLC/MS-Based Identification of Unknown Chemical Structures
-
Menikarachchi LC, Cawley S, Hill DW et al. MolFind: A Software Package Enabling HPLC/MS-Based Identification of Unknown Chemical Structures. Anal. Chem. 84, 9388-9394 (2012).
-
(2012)
Anal. Chem.
, vol.84
, pp. 9388-9394
-
-
Menikarachchi, L.C.1
Cawley, S.2
Hill, D.W.3
-
6
-
-
84929241063
-
Development of HPLC retention index QSAR models for non-targeted metabolomics
-
Nelu Grinberg, Eli Grushka (Eds.), CRC Press, Boca Raton, USA
-
Hall LM, Hill DW, Hall LH, Kormos TM, Grant DF. Development of HPLC retention index QSAR models for non-targeted metabolomics. In: Advances in Chromatrography (Volume 51). Nelu Grinberg, Eli Grushka (Eds.), CRC Press, Boca Raton, USA, 241-279 (2013).
-
(2013)
Advances in Chromatrography
, vol.51
, pp. 241-279
-
-
Hall, L.M.1
Hill, D.W.2
Hall, L.H.3
Kormos, T.M.4
Grant, D.F.5
-
7
-
-
66149100383
-
Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices
-
Albaugh DR, Hall LM, Hill DW et al. Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices. J. Chem. Inf. Model. 49, 788-799 (2009).
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 788-799
-
-
Albaugh, D.R.1
Hall, L.M.2
Hill, D.W.3
-
8
-
-
84875455488
-
Bio SM: A metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space
-
Hamdalla MA, Mandoiu II, Hill DW, Rajasekaran S, Grant DF. BioSM: A metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space. J. Chem. Inf. Model. 53, 601-612 (2013).
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 601-612
-
-
Hamdalla, M.A.1
Mandoiu, I.I.2
Hill, D.W.3
Rajasekaran, S.4
Grant, D.F.5
-
9
-
-
84866105008
-
Correlation of Ecom50 values between mass spectrometers: Effect of collision cell radiofrequency voltage on calculated survival yield
-
Hill DW, Baveghems CL, Albaugh DR et al. Correlation of Ecom50 values between mass spectrometers: effect of collision cell radiofrequency voltage on calculated survival yield. Rapid Commun. Mass Spectrom. 26, 2303-2310 (2012).
-
(2012)
Rapid Commun. Mass Spectrom.
, vol.26
, pp. 2303-2310
-
-
Hill, D.W.1
Baveghems, C.L.2
Albaugh, D.R.3
-
10
-
-
0034611044
-
The predicting study for chromatographic retention index of saturated alcohols by MLR and ANN
-
Guo W, Lu Y, Zheng XM. The predicting study for chromatographic retention index of saturated alcohols by MLR and ANN. Talanta 51(3), 479-488 (2000).
-
(2000)
Talanta
, vol.51
, Issue.3
, pp. 479-488
-
-
Guo, W.1
Lu, Y.2
Zheng, X.M.3
-
11
-
-
4043174775
-
Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: A PCA-MLR-ANN approach
-
Jalali-Heravi M, Kyani A. Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: a PCA-MLR-ANN approach. J. Chem. Inf. Comput. Sci. 44(4), 1328-1335 (2004).
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, Issue.4
, pp. 1328-1335
-
-
Jalali-Heravi, M.1
Kyani, A.2
-
12
-
-
29044446100
-
Quantitative study of the structure-retention index relationship in the imine family
-
Acevedo-Martinez JJ, Escalona-Arranz C, Villar-Rojas A et al. Quantitative study of the structure-retention index relationship in the imine family. J. Chromatogr. A. 1102, 238-244 (2006).
-
(2006)
J. Chromatogr. A.
, vol.1102
, pp. 238-244
-
-
Acevedo-Martinez, J.J.1
Escalona-Arranz, C.2
Villar-Rojas, A.3
-
13
-
-
34548070746
-
Quantitative structure-property relationship study of retention time of some pesticides in gas chromatography
-
Hadjmohammadi MR, Fatemi MH, Kamel K. Quantitative structure-property relationship study of retention time of some pesticides in gas chromatography. J. Chromatogr. Sci. 45(7), 400-404. (2007)
-
(2007)
J. Chromatogr. Sci.
, vol.45
, Issue.7
, pp. 400-404
-
-
Hadjmohammadi, M.R.1
Fatemi, M.H.2
Kamel, K.3
-
14
-
-
34548851426
-
A QSPR study on the GC retention times of a series of fatty, dicarboxylic and amino acids by MLR and ANN
-
Rouhollahi A, Shafieyan H, Ghasemi JB. A QSPR study on the GC retention times of a series of fatty, dicarboxylic and amino acids by MLR and ANN. Ann. Chim. 97(9) 925-933 (2007).
-
(2007)
Ann. Chim.
, vol.97
, Issue.9
, pp. 925-933
-
-
Rouhollahi, A.1
Shafieyan, H.2
Ghasemi, J.B.3
-
15
-
-
43449096950
-
Prediction of Kovats retention indices of some aliphatic aldehydes and ketones on some stationary phases at different temperatures using artificial neural network
-
Konoz E, Fatemi MH, Faraji R. Prediction of Kovats retention indices of some aliphatic aldehydes and ketones on some stationary phases at different temperatures using artificial neural network. J. Chromatogr. Sci. 46(5), 406-412 (2008).
-
(2008)
J. Chromatogr. Sci.
, vol.46
, Issue.5
, pp. 406-412
-
-
Konoz, E.1
Fatemi, M.H.2
Faraji, R.3
-
16
-
-
45949110373
-
Multiple linear regression and artificial neural network retention prediction models for ginsenosides on a polyamine-bonded stationary phase in hydrophilic interaction chromatography
-
Quiming NS, Denola NL, Saito Y, Jinno K. Multiple linear regression and artificial neural network retention prediction models for ginsenosides on a polyamine-bonded stationary phase in hydrophilic interaction chromatography. J. Sep. Sci. 31(9), 1550-1563 (2008).
-
(2008)
J. Sep. Sci.
, vol.31
, Issue.9
, pp. 1550-1563
-
-
Quiming, N.S.1
Denola, N.L.2
Saito, Y.3
Jinno, K.4
-
17
-
-
36649020786
-
ADME-Tox approaches, electrotopological state indices to assess molecular absorption, distribution, metabolism, excretion, and toxicity
-
Taylor JB Triggle DJ (Ed.), Elsevier, Oxford, UK
-
Hall LH, Kier LB, Hall LM. ADME-Tox approaches, electrotopological state indices to assess molecular absorption, distribution, metabolism, excretion, and toxicity. In: Comprehensive Medicinal Chemistry II (Volume 5). Taylor JB Triggle DJ (Ed.), Elsevier, Oxford, UK, 555-576 (2007).
-
(2007)
Comprehensive Medicinal Chemistry II
, vol.5
, pp. 555-576
-
-
Hall, L.H.1
Kier, L.B.2
Hall, L.M.3
-
18
-
-
64349088801
-
Computer assisted drug design, topological quantitative structure-activity relationship applications: Structure information in drug discovery
-
Taylor JB, Triggle DJ (Eds.), Elsevier, Oxford, UK
-
Computer assisted drug design, topological quantitative structure-activity relationship applications: structure information in drug discovery. In: Comprehensive Medicinal Chemistry II. Taylor JB, Triggle DJ (Eds.), Elsevier, Oxford, UK, 555-576 (2007).
-
(2007)
Comprehensive Medicinal Chemistry II
, pp. 555-576
-
-
-
20
-
-
0000901406
-
The kappa indices for modeling molecular shape and flexibility
-
Balaban AT, Devillers J (Eds.), Gordon and Breach, Reading, UK
-
Kier LB, Hall LH. The kappa indices for modeling molecular shape and flexibility. In: Topological Indices and Related Descriptors in QSAR and QSPR. Balaban AT, Devillers J (Eds.), Gordon and Breach, Reading, UK, 455-489 (1999).
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR.
, pp. 455-489
-
-
Kier, L.B.1
Hall, L.H.2
-
21
-
-
6444241385
-
Structure-Information, an approach to prediction of biological activities and properties
-
Hall LH. Structure-Information, an approach to prediction of biological activities and properties. Chem. Biodiversity 1, 183-201 (2004).
-
(2004)
Chem. Biodiversity
, vol.1
, pp. 183-201
-
-
Hall, L.H.1
-
22
-
-
60549095344
-
Interpretation of the role of the Electrotopological State and Molecular Connectivity Indices in the prediction of physical properties and ADME-Tox behavior. Case study: Human Plasma Protein Binding
-
Turski L, Testa B (Eds.), IOS Press
-
Hall LH, Hall LM, Kier LB, Parham ME, Votano JR. Interpretation of the role of the Electrotopological State and Molecular Connectivity Indices in the prediction of physical properties and ADME-Tox behavior. Case study: Human Plasma Protein Binding. In: Proceedings of the Solvay Conference, Virtual ADMET Assessment in Target Selection and Maturation. Turski L, Testa B (Eds.), IOS Press, 67-100 (2006).
-
(2006)
Proceedings of the Solvay Conference, Virtual ADMET Assessment in Target Selection and Maturation
, pp. 67-100
-
-
Hall, L.H.1
Hall, L.M.2
Kier, L.B.3
Parham, M.E.4
Votano, J.R.5
-
23
-
-
84884526791
-
A deterministic approach to small data set partitioning for neural networks
-
Ronald KK, Lawrence KD (Eds.), Emerald Group Publishing Limited
-
Smith GE, Ragsdale CT. A deterministic approach to small data set partitioning for neural networks. In: Advances in Business and Management Forecasting (Volume 7). Ronald KK, Lawrence KD (Eds.), Emerald Group Publishing Limited, 157-170 (2010).
-
(2010)
Advances in Business and Management Forecasting
, vol.7
, pp. 157-170
-
-
Smith, G.E.1
Ragsdale, C.T.2
-
25
-
-
77950937820
-
Learning representations by back-propigating errors
-
Seifert CM, Polk TA (Eds.), MIT Press, Cambridge, USA
-
Rumelhart DE, Hinton GE, Williams RJ. Learning representations by back-propigating errors. In: Cognitive Modeling (Volume 8). Seifert CM, Polk TA (Eds.), MIT Press, Cambridge, USA, 213-220 (2002).
-
(2002)
Cognitive Modeling
, vol.8
, pp. 213-220
-
-
Rumelhart, D.E.1
Hinton, G.E.2
Williams, R.J.3
-
26
-
-
0242662161
-
The general inefficiency of batch training for gradient descent learning
-
Wilson DR, Martinez TR. The general inefficiency of batch training for gradient descent learning. Neural Networks 16, 1429-1451 (2003).
-
(2003)
Neural Networks
, vol.16
, pp. 1429-1451
-
-
Wilson, D.R.1
Martinez, T.R.2
-
27
-
-
0033209687
-
Improving the convergence of the backpropagation algorithm using learning rate adaptation methods
-
Magoulas GD, Vrahatis MN, Androulakis GS. Improving the convergence of the backpropagation algorithm using learning rate adaptation methods. Neural Computation 11, 1769-1796 (1999).
-
(1999)
Neural Computation
, vol.11
, pp. 1769-1796
-
-
Magoulas, G.D.1
Vrahatis, M.N.2
Androulakis, G.S.3
-
29
-
-
84944178665
-
Hierarchical grouping to optimize and objective function
-
Ward JH. Hierarchical grouping to optimize and objective function. Journal of the Americal Statistical Association. 58, 236-244 (1963).
-
(1963)
Journal of the Americal Statistical Association.
, vol.58
, pp. 236-244
-
-
Ward, J.H.1
-
30
-
-
0036913503
-
Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using 1H-NMR-based metabolomics
-
Brindle JT, Antti H, Holmes E et al. Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using 1H-NMR-based metabolomics. Nat. Med. 8(12), 1439-1444 (2002).
-
(2002)
Nat. Med.
, vol.8
, Issue.12
, pp. 1439-1444
-
-
Brindle, J.T.1
Antti, H.2
Holmes, E.3
-
31
-
-
33645781275
-
Metabolic profiling of plasma from discordant schizophrenia twins: Correlation between lipid signals and global functioning in female schizophrenia patients
-
Tsang TM, Huang JT, Holmes E, Bahn S. Metabolic profiling of plasma from discordant schizophrenia twins: correlation between lipid signals and global functioning in female schizophrenia patients. J. Proteome Res. 5(4), 756-760 (2006).
-
(2006)
J. Proteome Res.
, vol.5
, Issue.4
, pp. 756-760
-
-
Tsang, T.M.1
Huang, J.T.2
Holmes, E.3
Bahn, S.4
|