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Analytical Chemistry

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Exploring the Chemical Space of the Exposome: How Far Have We Gone?

Saer Samanipour, Leon Barron, Denice van Herwerden, Antonia Praetorius, Kevin Thomas, Jake O'Brien

Version 1 posted 11 March 2024

255

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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

550

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Analytical Chemistry

Working Paper

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography

Tijmen Bos, Jim Boelrijk, Stef Molenaar, Brian van 't Veer, Leon Niezen, Denice van Herwerden, Saer Samanipour, Dwight Stoll, Patrick Forré, Bernd Ensing, Govert Somsen, Bob Pirok

Version 1 posted 21 July 2022

363

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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

154

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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

458

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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

257

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Analytical Chemistry

Working Paper

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

Denice van Herwerden, Etienne Kant, Miranda Jackson, Chloe Fender, Manuel Garcia-Jaramillo, Jake O'Brien, Kevin Thomas, Saer Samanipour

Version 2 posted 17 June 2024

362

Downloads

Analytical Chemistry

Working Paper

Integration of Transferable Prediction of Retention Index and Universal Library Search Enhances Exposome Identification Probability in RPLC/HRMS-Based Non-Targeted Analysis

Hiu Lok NGAN, Viktoriia Turkina, Denice van Herwerden, Hong Yan, Zongwei Cai, Saer Samanipour

Version 1 posted 15 October 2024

100

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8 results in Denice van Herwerden in Authors: Denice van Herwerden

Exploring the Chemical Space of the Exposome: How Far Have We Gone?

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography

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

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

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

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

Integration of Transferable Prediction of Retention Index and Universal Library Search Enhances Exposome Identification Probability in RPLC/HRMS-Based Non-Targeted Analysis

8 results in Authors: Denice van Herwerden