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Analytical Chemistry

Working Paper

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

Denice van Herwerden, Alexandros Nikolopoulos, Leon Barron, Jake O'Brien, Bob Pirok, Kevin Thomas, Saer Samanipour

Version 3 posted 23 January 2024

561

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Analytical Chemistry

Working Paper

Using Machine Learning to Estimate Concentrations of Non-Targeted Chemicals Without Analytical Standards

Dimitri Abrahamsson, June-Soo Park, Marina Sirota, Tracey Woodruff

Version 1 posted 15 November 2019

500

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Analytical Chemistry

Working Paper

Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data

Denice van Herwerden, Jake O'Brien, Sascha Lege, Bob Pirok, Kevin Thomas, Saer Samanipour

Version 1 posted 01 March 2023

157

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Analytical Chemistry

Working Paper

Exposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Ian Oesterle, Manuel Pristner, Sabrina Berger, Mingxun Wang, Vinicius Verri Hernandes, Annette Rompel, Benedikt Warth

Version 2 posted 05 June 2023

388

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Analytical Chemistry

Working Paper

Naive Bayes classification model for isotopologue detection in LC-HRMS data

Denice van Herwerden, Jake O'Brien, Phil Choi, Kevin Thomas, Peter Schoenmakers, Saer Samanipour

Version 1 posted 03 November 2021

263

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Analytical Chemistry

Working Paper

A comprehensive non-targeted analysis study of the prenatal exposome

Dimitri Abrahamsson, Aolin Wang, Ting Jiang, Miaomiao Wang, Aditya Siddharth, Rachel Morello-Frosch, June-Soo Park, Marina Sirota, Tracey J. Woodruff, Dimitri Panagopoulos Abrahamsson

Version 2 posted 13 May 2021

683

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1

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Analytical Chemistry

Working Paper

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Jim Boelrijk, Denice van Herwerden, Saer Samanipour, Bernd Ensing, Patrick Forré

Version 2 posted 19 September 2022

463

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Earth, Space, and Environmental Chemistry

Working Paper

An insight into the chemical exposome during pregnancy - A non-targeted analysis study

Xiaowen Ji, Mathusa Lakuleswaran, Whitney Cowell, Linda Kahn, Marina Sirota, Dimitri Abrahamsson

Version 1 posted 03 September 2024

105

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular composition of organic peroxides in secondary organic aerosols revealed by peroxide-iodide reactivity

Kangwei Li, Zhensen Zheng, Julian Resch, Jialiang Ma, Markus Kalberer

Version 1 posted 18 October 2024

133

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9 results in non-targeted analysis in Keywords: non-targeted analysis

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

Using Machine Learning to Estimate Concentrations of Non-Targeted Chemicals Without Analytical Standards

Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data

Exposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Naive Bayes classification model for isotopologue detection in LC-HRMS data

A comprehensive non-targeted analysis study of the prenatal exposome

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

An insight into the chemical exposome during pregnancy - A non-targeted analysis study

Molecular composition of organic peroxides in secondary organic aerosols revealed by peroxide-iodide reactivity

9 results in Keywords: non-targeted analysis