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Analytical Chemistry

Review

Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis

Tobias Hulleman, Viktoriia Turkina, Jake W. O’Brien, Aleksandra Chojnacka, Kevin V. Thomas, Saer Samanipour

Version 2 posted 16 August 2023

348

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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

136

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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

468

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Analytical Chemistry

Working Paper

Improving Wastewater-Based Epidemiology for New Psychoactive Substance Surveillance by Combining a High-Throughput In Vitro Metabolism Assay and LC−HRMS Metabolite Identification

Richard Bade, Julia Huchthausen, Carolin Huber, Pradeep Dewapriya, Benjamin Tscharke, Rory Verhagen, Cheneal Puljevic, Beate Escher, Jake O'Brien

Version 1 posted 27 September 2023

192

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Earth, Space, and Environmental Chemistry

Working Paper

From descriptors to intrinsic fish toxicity of chemicals: an alternative approach to chemical prioritization

Saer Samanipour, Jake O'Brien, Malcolm Reid, Kevin Thomas, Antonia Praetorius

Version 4 posted 18 November 2022

459

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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

244

Downloads

Analytical Chemistry

Working Paper

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

Viktoriia Turkina, Melanie R.W. Messih, Etienne Kant, Jelle Gringhuis, Annemieke Petrignani, Garry Corthals, Jake W. O'Brien, Saer Samanipour

Version 1 posted 26 February 2024

326

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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

225

Downloads

Analytical Chemistry

Review

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

218

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9 results in Jake O'Brien in Authors: Jake O'Brien

Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis

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

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

Improving Wastewater-Based Epidemiology for New Psychoactive Substance Surveillance by Combining a High-Throughput In Vitro Metabolism Assay and LC−HRMS Metabolite Identification

From descriptors to intrinsic fish toxicity of chemicals: an alternative approach to chemical prioritization

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

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

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

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

9 results in Authors: Jake O'Brien