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Agriculture and Food 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

720

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Analytical Chemistry

Working Paper

Multimodal spectroscopy with chemometrics: Application to simulated forensic soil casework

Talia Newland, Kari Pitts, Simon Lewis

Version 1 posted 14 December 2022

155

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Agriculture and Food Chemistry

Working Paper

Monitoring metabolic changes during storage of hazelnuts (Corylus avellana L.) by 1H NMR spectroscopy

Navid Shakiba, Henri Lösel, Soeren Wenk, René Bachmann, Marina Creydt, Stephan Seifert, Markus Fischer, Thomas Hackl

Version 2 posted 20 July 2022

378

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Analytical Chemistry

Working Paper

Simplifying Wheat Quality Assessment: Using Near-Infrared Spectroscopy and Analysis of Variance Simultaneous Component Analysis to Study Regional and Annual Effects

Stephan Freitag, Maximilian Anlanger, Maximilian Lippl, Klemens Mechtler, Elisabeth Reiter, Heinrich Grausgruber, Rudolf Krska

Version 2 posted 27 September 2024

123

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Analytical Chemistry

Working Paper

Region of Interest Selection for GC×GC-MS Data using a Pseudo Fisher Ratio Moving Window with Connected Components Segmentation

Ryland Giebelhaus, A. Paulina de la Mata, James Harynuk

Version 1 posted 07 August 2023

158

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Analytical 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

146

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Analytical Chemistry

Working Paper

Discriminating Extra Virgin Olive Oils from Common Edible Oils: Comparable Performance of PLS-DA Models Trained on Low-Field and High-Field 1H NMR Data

Thomas Head, Ryland Giebelhaus, Seo Lin Nam, A. Paulina de la Mata, James Harynuk, Paul Shipley

Version 1 posted 14 August 2023

140

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Theoretical and Computational Chemistry

Working Paper

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana, Molly M. Stevens, Mauricio Barahona

Version 1 posted 05 July 2023

686

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Analytical Chemistry

Working Paper

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

Conrad Hübler

Version 1 posted 12 May 2022

275

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Analytical Chemistry

Working Paper

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

Swee Liang Wong, Justin Tan, Li Teng Ng, Jonathan Pan

Version 2 posted 02 November 2022

489

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1

Citations

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23 results in Chemometrics in Keywords: Chemometrics

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

Multimodal spectroscopy with chemometrics: Application to simulated forensic soil casework

Monitoring metabolic changes during storage of hazelnuts (Corylus avellana L.) by 1H NMR spectroscopy

Simplifying Wheat Quality Assessment: Using Near-Infrared Spectroscopy and Analysis of Variance Simultaneous Component Analysis to Study Regional and Annual Effects

Region of Interest Selection for GC×GC-MS Data using a Pseudo Fisher Ratio Moving Window with Connected Components Segmentation

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

Discriminating Extra Virgin Olive Oils from Common Edible Oils: Comparable Performance of PLS-DA Models Trained on Low-Field and High-Field 1H NMR Data

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

23 results in Keywords: Chemometrics