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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

658

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Analytical Chemistry

Working Paper

PROSAC as a selection tool for SO-PLS regression: a strategy for multi-block data fusion

Jose Antonio Diaz-Olivares, Ryad Bendoula, Wouter Saeys, Maxime Ryckewaert, Ines Adriaens, Xinyue Fu, Matti Pastell, Jean-Michel Roger, Ben Aernouts

Version 1 posted 28 February 2024

196

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Analytical Chemistry

Working Paper

Multimodal spectroscopy with chemometrics for the forensic analysis of Western Australian sandy soils

Talia Newland, Kari Pitts, Simon Lewis

Version 2 posted 02 March 2022

452

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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

131

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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

147

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Analytical Chemistry

Working Paper

Temperature Correction of Near-Infrared Spectra of Raw Milk

José Antonio Díaz Olivares, Stef Grauwels, Xinyue Fu, Ines Adriaens, Wouter Saeys, Ryad Bendoula, Jean-Michel Roger, Ben Aernouts

Version 1 posted 18 September 2024

55

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Agriculture and Food Chemistry

Working Paper

Determining the Geographical Origin of Crude Palm Oil with the Combined Use of GC-IMS Fingerprinting and Chemometrics

Kirstie Goggin, Emma Brodrick, Alfian Nur Wicaksono, James Covington, Antony N Davies, Denis J. Murphy

Version 1 posted 22 April 2020

630

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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

712

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Theoretical and Computational Chemistry

Working Paper

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

Anish Gomatam, Blessy Joseph, Mushtaque S. Shaikh, Poonam Advani, Evans C. Coutinho

Version 1 posted 13 January 2021

368

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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

245

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Refine Search

22 results in Chemometrics in Keywords: Chemometrics

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

PROSAC as a selection tool for SO-PLS regression: a strategy for multi-block data fusion

Multimodal spectroscopy with chemometrics for the forensic analysis of Western Australian sandy soils

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

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

Temperature Correction of Near-Infrared Spectra of Raw Milk

Determining the Geographical Origin of Crude Palm Oil with the Combined Use of GC-IMS Fingerprinting and Chemometrics

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

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

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

22 results in Keywords: Chemometrics