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Universiteit van Amsterdam: N/A, NL

2024-12-01
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University of Amsterdam - PURE

Works (19)

Exploring the chemical subspace of RPLC: A data driven approach

Analytica Chimica Acta
2024-08 | Journal article
DOI: 10.1016/j.aca.2024.342869
Contributors: Denice van Herwerden; Alexandros Nikolopoulos; Leon P. Barron; Jake W. O'Brien; Bob W.J. Pirok; Kevin V. Thomas; Saer Samanipour
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Exploring the Chemical Space of the Exposome: How Far Have We Gone?

JACS Au
2024-07-22 | Journal article
DOI: 10.1021/jacsau.4c00220
Contributors: Saer Samanipour; Leon Patrick Barron; Denice van Herwerden; Antonia Praetorius; Kevin V. Thomas; Jake William O’Brien
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Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

2024-06-17 | Preprint
DOI: 10.26434/chemrxiv-2024-b713v-v2
Contributors: Denice van Herwerden; Etienne Kant; Miranda Jackson; Chloe Fender; Manuel Garcia-Jaramillo; Jake O'Brien; Kevin Thomas; Saer Samanipour
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Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

2024-06-14 | Preprint
DOI: 10.26434/chemrxiv-2024-b713v
Contributors: Denice van Herwerden; Etienne Kant; Miranda Jackson; Chloe Fender; Manuel Garcia-Jaramillo; Jake O'Brien; Kevin Thomas; Saer Samanipour
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Workflow to facilitate the detection of new psychoactive substances and drugs of abuse in influent urban wastewater

Journal of Hazardous Materials
2024-05-05 | Journal article | Author
DOI: 10.1016/j.jhazmat.2024.133955
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ba43932b-ae58-42b9-8e8b-9710c909341e

PMID: 38457976
Contributors: R. Bade; Denice van Herwerden; N. Rousis; S. Adhikari; D. Allen; C. Baduel; L. Bijlsma; T. Boogaerts; D. Burgard; A. Chappell et al.
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University of Amsterdam - PURE

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

2024-01-23 | Preprint
DOI: 10.26434/chemrxiv-2023-bdwh0-v3
Contributors: Denice van Herwerden; Alexandros Nikolopoulos; Leon Barron; Jake O'Brien; Bob Pirok; Kevin Thomas; Saer Samanipour
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Exploring the Chemical Subspace of RPLC: a Data Driven Approach

2023-09-25 | Preprint
DOI: 10.26434/chemrxiv-2023-bdwh0-v2
Contributors: Denice van Herwerden; Alexandros Nikolopoulos; Leon Barron; Jake O'Brien; Bob Pirok; Kevin Thomas; Saer Samanipour
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Exploring the Chemical Subspace of RPLC: a Data Driven Approach

2023-09-21 | Preprint
DOI: 10.26434/chemrxiv-2023-bdwh0
Contributors: Denice van Herwerden; Alexandros Nikolopoulos; Leon Barron; Jake O'Brien; Bob Pirok; Kevin Thomas; Saer Samanipour
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InSpectra - A platform for identifying emerging chemical threats

Journal of Hazardous Materials
2023-08 | Journal article | Author
DOI: 10.1016/j.jhazmat.2023.131486
SOURCE-WORK-ID:

c14dc7af-e394-47d1-a75e-b8e791206186

PMID: 37172382
Contributors: M. Feraud; Jake William O'Brien; Saer Samanipour; P. Dewapriya; Denice van Herwerden; S. Kaserzon; I. Wood; C. Rauert; K.V. Thomas
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University of Amsterdam - PURE

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

Analytical Chemistry
2023-08-22 | Journal article
DOI: 10.1021/acs.analchem.3c00896
Contributors: Denice van Herwerden; Jake W. O’Brien; Sascha Lege; Bob W. J. Pirok; Kevin V. Thomas; Saer Samanipour
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Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data

2023-03-01 | Preprint
DOI: 10.26434/chemrxiv-2023-vkq8q
Contributors: Denice van Herwerden; Jake O'Brien; Sascha Lege; Bob Pirok; Kevin Thomas; Saer Samanipour
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Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Journal of Cheminformatics
2023-02-24 | Journal article
DOI: 10.1186/s13321-023-00699-8
Contributors: Jim Boelrijk; Denice van Herwerden; Bernd Ensing; Patrick Forré; Saer Samanipour
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Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography

Analytical Chemistry
2022-11-22 | Journal article
DOI: 10.1021/acs.analchem.2c03160
Contributors: Tijmen S. Bos; Jim Boelrijk; Stef R. A. Molenaar; Brian van ’t Veer; Leon E. Niezen; Denice van Herwerden; Saer Samanipour; Dwight R. Stoll; Patrick Forré; Bernd Ensing et al.
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Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning

Molecules
2022-10 | Journal article | Author
DOI: 10.3390/molecules27196424
SOURCE-WORK-ID:

c8119a30-a0b2-431e-886a-57e82a6c8d53

EID:

2-s2.0-85139819824

PMID: 36234961
Contributors: F. Yang; Denice van Herwerden; H. Preud’homme; Saer Samanipour
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University of Amsterdam - PURE

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

Chemometrics and Intelligent Laboratory Systems
2022-04 | Journal article
DOI: 10.1016/j.chemolab.2022.104515
Contributors: Denice van Herwerden; Jake W. O'Brien; Phil M. Choi; Kevin V. Thomas; Peter J. Schoenmakers; Saer Samanipour
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Naive Bayes classification model for isotopologue detection in LC-HRMS data

2021-11-03 | Preprint
DOI: 10.26434/chemrxiv-2021-v7v6g
Contributors: Denice van Herwerden; Jake O'Brien; Phil Choi; Kevin Thomas; Peter Schoenmakers; Saer Samanipour
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Naive Bayes classification model for isotopologue detection in LC-HRMS data

2021-11-03 | Other
DOI: 10.33774/chemrxiv-2021-v7v6g
Contributors: Denice van Herwerden; Jake O'Brien; Phil Choi; Kevin Thomas; Peter Schoenmakers; Saer Samanipour
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Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

Scientific Data
2021-08-24 | Journal article
DOI: 10.1038/s41597-021-01002-w
Contributors: Bastian Schulze; Denice van Herwerden; Ian Allan; Lubertus Bijlsma; Nestor Etxebarria; Martin Hansen; Sylvain Merel; Branislav Vrana; Reza Aalizadeh; Bernard Bajema et al.
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Liquid Chromatography

Analytical Techniques in the Oil and Gas Industry for Environmental Monitoring
2020 | Book chapter | Author
DOI: 10.1002/9781119523314.ch5
SOURCE-WORK-ID:

0a9b1554-a55f-4a85-983f-f6f1b8992fe3

Part of ISBN: 9781119523314
Part of ISBN: 9781119523307
Contributors: Denice van Herwerden; B.W.J. Pirok; P.J. Schoenmakers
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University of Amsterdam - PURE
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