Schymanski EL - Search Results

1

Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.

Sánchez-Cruz N, Schymanski EL. Sánchez-Cruz N, et al. Among authors: schymanski el. J Cheminform. 2022 Aug 2;14(1):51. doi: 10.1186/s13321-022-00628-1. J Cheminform. 2022. PMID: 35918745 Free PMC article. No abstract available.

2

Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag.

Schymanski EL, Kondić T, Neumann S, Thiessen PA, Zhang J, Bolton EE. Schymanski EL, et al. J Cheminform. 2021 Mar 8;13(1):19. doi: 10.1186/s13321-021-00489-0. J Cheminform. 2021. PMID: 33685519 Free PMC article.

3

FAIR chemical structures in the Journal of Cheminformatics.

Schymanski EL, Bolton EE. Schymanski EL, et al. J Cheminform. 2021 Jul 7;13(1):50. doi: 10.1186/s13321-021-00520-4. J Cheminform. 2021. PMID: 34229711 Free PMC article.

4

An algorithm to classify homologous series within compound datasets.

Lai A, Schaub J, Steinbeck C, Schymanski EL. Lai A, et al. Among authors: schymanski el. J Cheminform. 2022 Dec 13;14(1):85. doi: 10.1186/s13321-022-00663-y. J Cheminform. 2022. PMID: 36510332 Free PMC article.

5

"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.

McEachran AD, Mansouri K, Grulke C, Schymanski EL, Ruttkies C, Williams AJ. McEachran AD, et al. Among authors: schymanski el. J Cheminform. 2018 Aug 30;10(1):45. doi: 10.1186/s13321-018-0299-2. J Cheminform. 2018. PMID: 30167882 Free PMC article.

6

patRoon: open source software platform for environmental mass spectrometry based non-target screening.

Helmus R, Ter Laak TL, van Wezel AP, de Voogt P, Schymanski EL. Helmus R, et al. Among authors: schymanski el. J Cheminform. 2021 Jan 6;13(1):1. doi: 10.1186/s13321-020-00477-w. J Cheminform. 2021. PMID: 33407901 Free PMC article.

7

Critical Assessment of Small Molecule Identification 2016: automated methods.

Schymanski EL, Ruttkies C, Krauss M, Brouard C, Kind T, Dührkop K, Allen F, Vaniya A, Verdegem D, Böcker S, Rousu J, Shen H, Tsugawa H, Sajed T, Fiehn O, Ghesquière B, Neumann S. Schymanski EL, et al. J Cheminform. 2017 Mar 27;9(1):22. doi: 10.1186/s13321-017-0207-1. J Cheminform. 2017. PMID: 29086042 Free PMC article.

8

Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges.

Schymanski EL , Baker NC , Williams AJ , Singh RR , Trezzi JP , Wilmes P , Kolber PL , Kruger R , Paczia N , Linster CL , Balling R . Schymanski EL , et al. Environ Sci Process Impacts. 2019 Sep 18;21(9):1426-1445. doi: 10.1039/c9em00068b. Environ Sci Process Impacts. 2019. PMID: 31305828

9

Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs).

Sha B, Schymanski EL, Ruttkies C, Cousins IT, Wang Z. Sha B, et al. Among authors: schymanski el. Environ Sci Process Impacts. 2019 Nov 1;21(11):1835-1851. doi: 10.1039/c9em00321e. Epub 2019 Oct 2. Environ Sci Process Impacts. 2019. PMID: 31576380

10

Studying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study.

Talavera Andújar B, Aurich D, Aho VTE, Singh RR, Cheng T, Zaslavsky L, Bolton EE, Mollenhauer B, Wilmes P, Schymanski EL. Talavera Andújar B, et al. Among authors: schymanski el. Anal Bioanal Chem. 2022 Oct;414(25):7399-7419. doi: 10.1007/s00216-022-04207-z. Epub 2022 Jul 13. Anal Bioanal Chem. 2022. PMID: 35829770 Free PMC article.

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