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6 results in Keywords: Reproducible research, open science

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,487

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Physical Chemistry

Working Paper

LabInform: A Modular Laboratory Information System Built From Open Source Components

Till Biskup

Version 1 posted 03 March 2022

271

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Citations

Physical Chemistry

Working Paper

Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

Bernd Paulus, Till Biskup

Version 1 posted 22 November 2022

158

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Analytical Chemistry

Working Paper

Reproducible Untargeted Metabolomics Data Analysis Workflow for Exhaustive MS/MS Annotation

Miao Yu, Georgia Dolios, Lauren Petrick

Version 2 posted 09 August 2021

740

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Physical Chemistry

Working Paper

ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice

Jara Popp, Till Biskup

Version 4 posted 14 March 2022

467

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Physical Chemistry

Working Paper

LabInform ELN: A lightweight and flexible electronic laboratory notebook for academic research based on the open-source software DokuWiki

Mirjam Schröder, Till Biskup

Version 1 posted 26 April 2023

379

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6 results in Reproducible research, open science in Keywords: Reproducible research, open science

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

LabInform: A Modular Laboratory Information System Built From Open Source Components

Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

Reproducible Untargeted Metabolomics Data Analysis Workflow for Exhaustive MS/MS Annotation

ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice

LabInform ELN: A lightweight and flexible electronic laboratory notebook for academic research based on the open-source software DokuWiki

6 results in Keywords: Reproducible research, open science