References of "Schymanski, Emma 50027893"
     in
Bookmark and Share    
Full Text
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)

Detailed reference viewed: 67 (0 UL)
Full Text
See detailUpdate on NORMAN-SLE / SusDat for NORMAN-CWG-NTS Meeting (17 Nov 2020)
Schymanski, Emma UL

Scientific Conference (2020, November 17)

Detailed reference viewed: 20 (0 UL)
Full Text
See detailDigital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment (analytica Conference)
Schymanski, Emma UL; Bolton, Evan

Scientific Conference (2020, October 20)

Detailed reference viewed: 17 (0 UL)
Full Text
See detailData Science and Environmental Cheminformatics (SanDAL Workshop, Uni Lu)
Schymanski, Emma UL

Presentation (2020, October 13)

Detailed reference viewed: 26 (0 UL)
Full Text
See detailMeasuring the Environmental Exposome (ISES2020)
Schymanski, Emma UL

Scientific Conference (2020, September 21)

Detailed reference viewed: 39 (0 UL)
Full Text
See detailSchadstoffen auf der Spur mit Umweltcheminformatik
Schymanski, Emma UL

Scientific Conference (2020, September 17)

Detailed reference viewed: 42 (0 UL)
Full Text
See detailMetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual Edition
Schymanski, Emma UL

Presentation (2020, July 24)

Detailed reference viewed: 68 (2 UL)
Full Text
See detailFinding Small Molecules (and PFAS) with High Resolution Mass Spectrometry
Schymanski, Emma UL

Presentation (2020, May 05)

Detailed reference viewed: 61 (1 UL)
Full Text
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)

Detailed reference viewed: 24 (0 UL)
Full Text
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)

Detailed reference viewed: 21 (0 UL)
Full Text
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 ▲]

Detailed reference viewed: 47 (4 UL)
See detailEnvironmental Cheminformatics: Case study of Thirdhand Smoke in House Dust
Schymanski, Emma UL; Torres, Sonia; Ramirez, Noeia

Presentation (2020, January 23)

Detailed reference viewed: 51 (1 UL)
Full Text
Peer Reviewed
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)

Detailed reference viewed: 53 (0 UL)
See detailPubChemLite for Exposomics
Bolton, Evan; Schymanski, Emma UL; Kondic, Todor UL et al

Computer development (2020)

Detailed reference viewed: 36 (2 UL)
Full Text
Peer Reviewed
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 ▲]

Detailed reference viewed: 52 (2 UL)
Full Text
Peer Reviewed
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 ▲]

Detailed reference viewed: 48 (1 UL)
Full Text
See detailpatRoon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-target Screening
Helmus, Rick; ter Laak, Thomas; van Wezel, Annemarie et al

E-print/Working paper (2020)

Detailed reference viewed: 54 (0 UL)