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Chemistry

Working Paper

Computational Drug Likeness Profiling and Chemical Space Analysis of Bioactive Microbial Secondary Metabolites via RDKit, PCA, and Tanimoto-Based Fingerprint Clustering

Yathu Krishna Y K

Version 1 posted 06 August 2025

227

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Chemistry

Working Paper

How to Analyse Chemical Compounds? A Guide to Compositional Data Analysis Demonstrated with Beer Data

Matthias Templ, Barbara Templ

Version 1 posted 27 June 2019

886

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Chemistry

Working Paper

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

Stephanie Hare, Lars Bratholm, David Glowacki, Barry Carpenter

Version 2 posted 05 June 2019

982

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1

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Chemistry

Working Paper

Three-Dimensional Chemical Mapping of OTFT on Modified Hydrophobic Flexible Polymeric Substrate by Low Energy Cs+ Ion Sputtering

Luca Tortora, Marco Urbini, Mario Barra, Antonio Cassinese, Paolo Branchini, Alberto Aloisio, Fabio Chiarella, Luigi Mariucci, Matteo Rapisarda, Andrea Fabbri, Francesco Di Capua

Version 1 posted 24 April 2018

787

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Chemistry

Working Paper

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

Jiawei Peng, Yu Xie, Deping Hu, Zhenggang Lan

Version 1 posted 07 December 2020

401

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Chemistry

Working Paper

Principal Component Analysis (PCA) and Statistical Tests Using Factoshiny and R Commander.

Endler Marcel Borges, Matheus Fernandes Filgueiras

Version 1 posted 25 October 2021

1,745

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Language and Linguistics

Poster

Deconstructing the transdiagnostic nature of language symptoms in frontotemporal dementias

Lorna Garcia-Penton, Ajay D. Halai, Siddharth Ramanan, Niki Patel, Ruth U. Ingram, Stefano F. Cappa, Karalyn Patterson, James B. Rowe, Peter Garrard, Matthew A. Lambon Ralph

Version 1 posted 23 November 2022

167

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Chemistry

Working Paper

Detection of chemometric-guided biomarkers associated with alcohol consumption in mice liver tissue using infrared spectroscopy

Arwa Dahham Qadawee, Ali Forat Algburi, Şebnem Garip Ustaoğlu, İlknur Dursun, Hakan Kaygusuz

Version 1 posted 29 January 2024

279

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Chemistry

Working Paper

Guiding Ligand Selection in Copper-Catalyzed Cross Couplings via Principal Component Analysis

Jonathan R. Hall, H. Ray Kelly, Sanil Sreekumar, Frederic G. Buono

Version 1 posted 24 December 2025

89

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Chemistry

Working Paper

Uncovering the Impact of Spectroscopic Data Reduction Techniques on the Process Control Mode Pattern Recognition: The Case of Industrial Penicillin Production

vishakha vishakha, Josef Jancar

Version 1 posted 09 February 2024

320

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10 results in pca in Keywords: pca

Computational Drug Likeness Profiling and Chemical Space Analysis of Bioactive Microbial Secondary Metabolites via RDKit, PCA, and Tanimoto-Based Fingerprint Clustering

How to Analyse Chemical Compounds? A Guide to Compositional Data Analysis Demonstrated with Beer Data

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

Three-Dimensional Chemical Mapping of OTFT on Modified Hydrophobic Flexible Polymeric Substrate by Low Energy Cs+ Ion Sputtering

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

Principal Component Analysis (PCA) and Statistical Tests Using Factoshiny and R Commander.

Deconstructing the transdiagnostic nature of language symptoms in frontotemporal dementias

Detection of chemometric-guided biomarkers associated with alcohol consumption in mice liver tissue using infrared spectroscopy

Guiding Ligand Selection in Copper-Catalyzed Cross Couplings via Principal Component Analysis

Uncovering the Impact of Spectroscopic Data Reduction Techniques on the Process Control Mode Pattern Recognition: The Case of Industrial Penicillin Production

10 results in Keywords: pca