References of "Schymanski, Emma 50027893"
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See detailEmpowering Large Chemical Knowledge Bases for Exposomics: PubChemLite Meets MetFrag
Schymanski, Emma UL; Kondic, Todor UL; Neumann, Steffen et al

E-print/Working paper (2020)

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See detailUpdate on NORMAN-SLE / SusDat for NORMAN-CWG-NTS Meeting (17 Nov 2020)
Schymanski, Emma UL

Scientific Conference (2020, November 17)

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See detailDigital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment (analytica Conference)
Schymanski, Emma UL; Bolton, Evan

Scientific Conference (2020, October 20)

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See detailData Science and Environmental Cheminformatics (SanDAL Workshop, Uni Lu)
Schymanski, Emma UL

Presentation (2020, October 13)

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See detailMeasuring the Environmental Exposome (ISES2020)
Schymanski, Emma UL

Scientific Conference (2020, September 21)

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See detailSchadstoffen auf der Spur mit Umweltcheminformatik
Schymanski, Emma UL

Scientific Conference (2020, September 17)

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See detailMetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual Edition
Schymanski, Emma UL

Presentation (2020, July 24)

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See detailFinding Small Molecules (and PFAS) with High Resolution Mass Spectrometry
Schymanski, Emma UL

Presentation (2020, May 05)

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See detailInteractive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service
Wang, Mingxun; Rogers, Simon; Bittremieux, Wout et al

E-print/Working paper (2020)

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See detailMining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation
Ludwig, Marcus; Broeckling, Corey D.; Dorrestein, Pieter et al

E-print/Working paper (2020)

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See detailVirtual Podium Keynote: Compound Identification and Exposomics: DIY Databases?
Schymanski, Emma UL; Bolton, Evan; Helmus, Rick et al

Presentation (2020, April 10)

In light of recent events, many of us have been impacted by the cancellation of conferences and meetings. We are not only losing the opportunity to present our research, but a chance to connect with our ... [more ▼]

In light of recent events, many of us have been impacted by the cancellation of conferences and meetings. We are not only losing the opportunity to present our research, but a chance to connect with our community. Virtual Podium is a platform and opportunity to present and learn about compelling scientific research. Our third session will be focused on Compound Identification. Our keynote speaker this week will be Emma Schymanski who is the PI of Environmental Cheminformatics at the University of Luxembourg. Session 3: Compound Identification Friday, April 10, 2020 at 12:00-1:00PM PDT (3:00-4:00PM EDT) Session 3 - Compound Identification: https://www.eventbrite.com/e/101426613732 [less ▲]

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See detailEnvironmental Cheminformatics: Case study of Thirdhand Smoke in House Dust
Schymanski, Emma UL; Torres, Sonia; Ramirez, Noeia

Presentation (2020, January 23)

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See detailThe exposome and health: Where chemistry meets biology
Vermeulen, Roel; Schymanski, Emma UL; Barabási, Albert-László et al

in Science (2020), 367(6476), 392--396

Despite extensive evidence showing that exposure to specific chemicals can lead to disease, current research approaches and regulatory policies fail to address the chemical complexity of our world. To ... [more ▼]

Despite extensive evidence showing that exposure to specific chemicals can lead to disease, current research approaches and regulatory policies fail to address the chemical complexity of our world. To safeguard current and future generations from the increasing number of chemicals polluting our environment, a systematic and agnostic approach is needed. The \textquotedblleftexposome\textquotedblright concept strives to capture the diversity and range of exposures to synthetic chemicals, dietary constituents, psychosocial stressors, and physical factors, as well as their corresponding biological responses. Technological advances such as high-resolution mass spectrometry and network science have allowed us to take the first steps toward a comprehensive assessment of the exposome. Given the increased recognition of the dominant role that nongenetic factors play in disease, an effort to characterize the exposome at a scale comparable to that of the human genome is warranted. [less ▲]

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See detailPubChemLite for Exposomics
Bolton, Evan; Schymanski, Emma UL; Kondic, Todor UL et al

Computer development (2020)

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See detailStudying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale
Ludwig, Marcus; Broeckling, Corey D.; Dorrestein, Pieter C. et al

in Journal of the American Society for Mass Spectrometry (2020)

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See detailThe NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!
Dulio, Valeria; Koschorreck, Jan; van Bavel, Bert et al

in Environmental Sciences Europe (2020), 32(1), 1--11

The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU ... [more ▼]

The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU. The plan is to bring chemical risk assessors and managers together with scientists to accelerate method development and the production of necessary data and knowledge, and to facilitate the transition to next-generation evidence-based risk assessment, a non-toxic environment and the European Green Deal. The NORMAN Network is an independent, well-established and competent network of more than 80 organisations in the field of emerging substances and has enormous potential to contribute to the implementation of the PARC partnership. NORMAN stands ready to provide expert advice to PARC, drawing on its long experience in the development, harmonisation and testing of advanced tools in relation to chemicals of emerging concern and in support of a European Early Warning System to unravel the risks of contaminants of emerging concern (CECs) and close the gap between research and innovation and regulatory processes. In this commentary we highlight the tools developed by NORMAN that we consider most relevant to supporting the PARC initiative: (i) joint data space and cutting-edge research tools for risk assessment of contaminants of emerging concern; (ii) collaborative European framework to improve data quality and comparability; (iii) advanced data analysis tools for a European early warning system and (iv) support to national and European chemical risk assessment thanks to harnessing, combining and sharing evidence and expertise on CECs. By combining the extensive knowledge and experience of the NORMAN network with the financial and policy-related strengths of the PARC initiative, a large step towards the goal of a non-toxic environment can be taken. [less ▲]

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See detailExpanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
Singh, Randolph UL; Chao, Alex; Phillips, Katherine A. et al

in Analytical and Bioanalytical Chemistry (2020)

Non-targeted analysis (NTA) is a rapidly evolving analytical technique with numerous opportunities to improve and expand instrumental and data analysis methods. In this work, NTA was performed on eight ... [more ▼]

Non-targeted analysis (NTA) is a rapidly evolving analytical technique with numerous opportunities to improve and expand instrumental and data analysis methods. In this work, NTA was performed on eight synthetic mixtures containing 1264 unique chemical substances from the U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial (ENTACT). These mixtures were analyzed by atmospheric pressure chemical ionization (APCI) and electrospray ionization (ESI) using both positive and negative polarities for a total of four modes. Out of the 1264 ENTACT chemical substances, 1116 were detected in at least one ionization mode, 185 chemicals were detected using all four ionization modes, whereas 148 were not detected. Forty-four chemicals were detected only by APCI, and 181 were detected only by ESI. Molecular descriptors and physicochemical properties were used to assess which ionization type was preferred for a given compound. One ToxPrint substructure (naphthalene group) was found to be enriched in compounds only detected using APCI, and eight ToxPrints (e.g., several alcohol moieties) were enriched in compounds only detected using ESI. Examination of physicochemical parameters for ENTACT chemicals suggests that those with higher aqueous solubility preferentially ionized by ESI−. While ESI typically detects a larger number of compounds, APCI offers chromatograms with less background, fewer co-elutions, and additional chemical space coverage, suggesting both should be considered for broader coverage in future NTA research. [less ▲]

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See detailComputational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051)
Böcker, Sebastian; Broeckling, Corey; Schymanski, Emma UL et al

in Dagstuhl Reports (2020)

Dagstuhl Seminar 20051 on Computational Metabolomics is the third edition of seminars onthis topic and focused on Cheminformatics and Machine Learning. With the advent of higherprecision instrumentation ... [more ▼]

Dagstuhl Seminar 20051 on Computational Metabolomics is the third edition of seminars onthis topic and focused on Cheminformatics and Machine Learning. With the advent of higherprecision instrumentation, application of metabolomics to a wider variety of small molecules, andever increasing amounts of raw and processed data available, developments in cheminformaticsand machine learning are sorely needed to facilitate interoperability and leverage further insightsfrom these data. Following on from Seminars 17491 and 15492, this edition convened bothexperimental and computational experts, many of whom had attended the previous sessions andbrought much-valued perspective to the week’s proceedings and discussions. Throughout theweek, participants first debated on what topics to discuss in detail, before dispersing into smaller,focused working groups for more in-depth discussions. This dynamic format was found to bemost productive and ensured active engagement amongst the participants. The abstracts inthis report reflect these working group discussions, in addition to summarising several informalevening sessions. Action points to follow-up on after the seminar were also discussed, includingfuture workshops and possibly another Dagstuhl seminar in late 2021 or 2022. [less ▲]

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