# Emma Schymanski

Emma Schymanski (née Craven) is an Australian chemist known for her work identifying unknown organic compounds, particularly pollutants, and is an advocate for open science. She is currently a Professor of Cheminformatics at the University of Luxembourg.

## Education and career

Schymanski graduated with a Bachelor of Science in Chemistry and a Bachelor of Enginnering in Environmental Engineering from the University of Western Australia in 2003. While at the University of Western Australia, Schymanski combined chemistry and environmental engineering to study contaminated sites that required assessment and remediation. As an undergraduate, she participated in the 2002 Nobel Laureate conference which brings Nobel laureates and young scientists together; Schymanski and Pia Sappl were the first students from the University of Western Australia to receive this invitation and possibly the first Australians.
After college, Schymanski spent three years at Golder Associates in Perth as an environmental engineer and then joined the Helmholtz Centre for Environmental Research in Leipzig Germany where she finished her Ph.D. in 2011. Schymanski's subsequent postdoctoral position was at the Swiss Federal Institute of Aquatic Science and Technology (Eawag) including a Marie Curie Intra-European Postdoctoral Fellowship. Schymanski is currently a Full Professor at the University of Luxembourg where she is the head of the Environmental Cheminformatics Group.
In 2021, Schymanski was interviewed by the Metabolomics Society article in MetaboNews and during the interview she describes her introduction to the field of metabolomics, the current strengths of the field, and potential future applications of metabolomics research.

## Research

Schymanski's first research publications were from her undergraduate work when she worked on developing new metal-containing polymers which resulted in three lead author publications.
As a graduate student, Schymanski started using information on the fragmentation pattern of organic compounds as a means to expand the identification of unknown compounds. Schymanski applied these novel methods to the identification of unknown organic compounds found in wastewater, and used data collectively gathered by the NORMAN Association to define barriers to the identification of unknown organic compounds in water. Identifying and tracking unknown organic compounds continues to be an avenue of research pursued by Schymanski and she is a co-author on a 2014 textbook describing these methods.
In 2012, Schymanski and Steffen Neumann started the Critical Assessment of Small Molecule Identification (CASMI) contest that provided researchers with information about unknown organic compounds and challenged them to use automated computational tools identify the unknown compounds. The Metabolomics Society highlighted the 2012 contest in their newsletter. There have been multiple iterations of the contest, and Schymanski examined the results of the 2016 contest.
Schymanski's research focuses on characterizing organic compounds found in wastewater and exposomics, or the science of compounds that people are exposed to over their lifetimes. Schymanski has developed a subset of PubChem for exposomics, PubChemLite, which can be annotated to increase ability of researchers to identify unknown environmental compounds. Within this field, Schymanski is working to automate the identification of a group of fluorinated compounds called ‘per- and poly-fluoroalkyl substances’ (PFASs) in order to increase the ability of researchers to find unknown PFAS in the environment.
Schymanski is an advocate for open science and data sharing. Within the NORMAN network, a collaborative activity across Europe, North America, and Asia, Schymanski worked in 2011 with the team that established NORMAN MassBank, which was a community-driven project to gather information about small molecules. In 2015, Schymanski expanded this type of data with the NORMAN Suspect List Exchange. Schymanski has also worked to develop computational tools that allow the processing of complex high resolution mass spectrometry data and sought to establish standards to consider the quality of the mass spectrometry data. Schymanski's 2014 publication in Environmental Science & Technology establishes a means to estimate confidence in the quality of unknown organic compound identifications and, as of 2021, has over 1000 citations. In 2018, Schymanski considered this paper her greatest achievement because it established the standard for compound identification in metabolomics and encouraged community conversation about future of these tools.

## Notable publications

* Schymanski, Emma L.; Jeon, Junho; Gulde, Rebekka; Fenner, Kathrin; Ruff, Matthias; Singer, Heinz P.; Hollender, Juliane (18 February 2014). "Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence". Environmental Science & Technology. 48 (4): 2097–2098. Bibcode:2014EnST...48.2097S. doi:10.1021/es5002105. ISSN 0013-936X. PMID 24476540.
* Schymanski, Emma L.; Singer, Heinz P.; Slobodnik, Jaroslav; Ipolyi, Ildiko M.; Oswald, Peter; Krauss, Martin; Schulze, Tobias; Haglund, Peter; Letzel, Thomas; Grosse, Sylvia; Thomaidis, Nikolaos S. (1 August 2015). "Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis". Analytical and Bioanalytical Chemistry. 407 (21): 6237–6255. doi:10.1007/s00216-015-8681-7. hdl:10234/147867. ISSN 1618-2650. PMID 25976391. S2CID 29696368.

## Awards

* Royal Society of Western Australia, University Medal for outstanding student in natural and earth sciences (2003)
* Society of Environmental Toxicology and Chemistry, Best Platform Presentation by a student (2008)
* FNR ATTRACT Fellowship for the development of new methods to identify unknown chemicals (2018)
* The Analytical Scientist, Top 40 under 40 Power List (2018)
* The Analytical Scientist Power List, "Planet Protectors" field (2024)

## Personal life

Schymanski is married to Stan Schymanski, an ecohydrologist. and he has shared insight about dual career couples and their path to positions in Luxembourg. They are the first dual career couple to both receive the FNR ATTRACT award.

## Publications

* ↑ "Luxembourg Centre for Systems Biomedicine (LCSB)". University of Luxembourg. Retrieved 16 October 2024.
* 1 2 "Life and Science Physical Careers" (PDF). University of Western Australia.
* ↑ "Two of our best join the best in the world" (PDF). UWAnews. Vol. 21, no. 10. 29 July 2002.
* 1 2 3 "What is in our water? Identification of "known" and "unknown" organic contaminants - EPFL". memento.epfl.ch. Retrieved 21 May 2021.
* ↑ Luxembourg, Université du. "Emma Schymanski". University of Luxembourg. Retrieved 21 May 2021.
* ↑ "Metabo Interview| Dr. Emma Schymanski" (PDF). MetaboNews. Vol. 11, no. 3. March 2021.
* ↑ Craven, Emma; Abu-Shandi, Khalid; Janiak, Christoph (2003). "Correlation between Solution and the Solid State: The pH Dependent Composition in the Ternary System [Co(H2O)6]2+ or [Ni(H2O)6]2+/Piperazine/Phosphate". Zeitschrift für anorganische und allgemeine Chemie. 629 (2): 195–201. doi:10.1002/zaac.200390031. ISSN 1521-3749.
* ↑ Craven, Emma; Zhang, Cungen; Janiak, Christoph; Rheinwald, Gerd; Lang, Heinrich (2003). "Synthesis, Structure and Solution Chemistry of (5, 5′-Dimethyl-2, 2′-bipyridine)(IDA)copper(II) and Structural Comparison With Aqua(IDA)(1, 10-phenanthroline)copper(II) (IDA = iminodiacetato)". Zeitschrift für anorganische und allgemeine Chemie (in German). 629 (1213): 2282–2290. doi:10.1002/zaac.200300223. ISSN 0044-2313.
* ↑ Craven, Emma; Mutlu, Esra; Lundberg, Daniel; Temizdemir, Savaş; Dechert, Sebastian; Brombacher, Horst; Janiak, Christoph (2002). "Thallium(I) complexes with modified poly(pyrazolyl)borate ligands—metal-ligand coordination and crystal packing". Polyhedron. 21 (5–6): 553–562. doi:10.1016/S0277-5387(01)01026-9.
* ↑ Schymanski, E.L.; Meinert, C.; Meringer, M.; Brack, W. (19 May 2008). "The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis". Analytica Chimica Acta. 615 (2): 136–147. Bibcode:2008AcAC..615..136S. doi:10.1016/j.aca.2008.03.060. ISSN 0003-2670. PMID 18442519.
* 1 2 Schymanski, Emma L.; Singer, Heinz P.; Longrée, Philipp; Loos, Martin; Ruff, Matthias; Stravs, Michael A.; Ripollés Vidal, Cristina; Hollender, Juliane (4 February 2014). "Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry". Environmental Science & Technology. 48 (3): 1811–1818. Bibcode:2014EnST...48.1811S. doi:10.1021/es4044374. ISSN 0013-936X. PMID 24417318.
* ↑ Schymanski, Emma L.; Singer, Heinz P.; Slobodnik, Jaroslav; Ipolyi, Ildiko M.; Oswald, Peter; Krauss, Martin; Schulze, Tobias; Haglund, Peter; Letzel, Thomas; Grosse, Sylvia; Thomaidis, Nikolaos S. (1 August 2015). "Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis". Analytical and Bioanalytical Chemistry. 407 (21): 6237–6255. doi:10.1007/s00216-015-8681-7. hdl:10234/147867. ISSN 1618-2650. PMID 25976391. S2CID 29696368.
* ↑ Escher, Beate I.; Stapleton, Heather M.; Schymanski, Emma L. (24 January 2020). "Tracking complex mixtures of chemicals in our changing environment". Science. 367 (6476): 388–392. Bibcode:2020Sci...367..388E. doi:10.1126/science.aay6636. ISSN 0036-8075. PMC 7153918. PMID 31974244.
* ↑ Kerber, Adalbert (2014). Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships. Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. Berlin. ISBN 978-3-11-025407-5. OCLC 865012006.{{cite book}}: CS1 maint: location missing publisher (link)
* ↑ Schymanski, Emma; Neumann, Steffen (25 June 2013). "The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions". Metabolites. 3 (3): 517–538. doi:10.3390/metabo3030517. ISSN 2218-1989. PMC 3901296. PMID 24958137.
* ↑ Schymanski, Emma; Neumann, Steffen (24 May 2013). "CASMI: And the Winner is . . ". Metabolites. 3 (2): 412–439. doi:10.3390/metabo3020412. ISSN 2218-1989. PMC 3901266. PMID 24957999.
* ↑ Forsythe, Ian (October 2012). "Critical Assessment of Small Molecule Identification: A new contest series". www.metabonews.ca. Retrieved 23 May 2021.
* ↑ Schymanski, Emma L.; Ruttkies, Christoph; Krauss, Martin; Brouard, Céline; Kind, Tobias; Dührkop, Kai; Allen, Felicity; Vaniya, Arpana; Verdegem, Dries; Böcker, Sebastian; Rousu, Juho (2017). "Critical Assessment of Small Molecule Identification 2016: automated methods". Journal of Cheminformatics. 9 (1): 22. doi:10.1186/s13321-017-0207-1. ISSN 1758-2946. PMC 5368104. PMID 29086042.
* ↑ Gago-Ferrero, Pablo; Schymanski, Emma L.; Bletsou, Anna A.; Aalizadeh, Reza; Hollender, Juliane; Thomaidis, Nikolaos S. (20 October 2015). "Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS". Environmental Science & Technology. 49 (20): 12333–12341. Bibcode:2015EnST...4912333G. doi:10.1021/acs.est.5b03454. hdl:10795/3064. ISSN 0013-936X. PMID 26418421.
* ↑ Vermeulen, Roel; Schymanski, Emma L.; Barabási, Albert-László; Miller, Gary W. (24 January 2020). "The exposome and health: Where chemistry meets biology". Science. 367 (6476): 392–396. Bibcode:2020Sci...367..392V. doi:10.1126/science.aay3164. ISSN 0036-8075. PMC 7227413. PMID 31974245.
* ↑ Schymanski, Emma L.; Kondić, Todor; Neumann, Steffen; Thiessen, Paul A.; Zhang, Jian; Bolton, Evan E. (8 March 2021). "Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag". Journal of Cheminformatics. 13 (1): 19. doi:10.1186/s13321-021-00489-0. ISSN 1758-2946. PMC 7938590. PMID 33685519.
* ↑ Lim, XiaoZhi (6 February 2019). "Tainted water: the scientists tracing thousands of fluorinated chemicals in our environment". Nature. 566 (7742): 26–29. Bibcode:2019Natur.566...26L. doi:10.1038/d41586-019-00441-1. PMID 30728524. S2CID 59615914.
* ↑ Schulze, Tobias; Schymanski, Emma; Stravs, Michael; Neumann, Steffen; Krauss, Martin; Singer, Heinz; Hug, Christine; Gallampois, Christine; Hollender, Juliane; Slobodnik, Jaroslav; Brack, Werner (April 2011), NORMAN MassBankTowards a community-driven,open-access accurate mass spectral databasefor the identifi cation of emerging pollutants (PDF), NORMAN Network Bulletin, pp. 9–10
* ↑ "2016 Annual Report of the ETH Board". 2016.
* ↑ NORMAN Network; Aalizadeh, Reza; Alygizakis, Nikiforos; Schymanski, Emma; Slobodnik, Jaroslav; Fischer, Stellan; Cirka, Lubos (23 February 2021), "Suspect Screening", S0 | SUSDAT | Merged NORMAN Suspect List: SusDat, doi:10.5281/zenodo.2664077, retrieved 22 May 2021
* ↑ Stravs, Michael A.; Schymanski, Emma L.; Singer, Heinz P.; Hollender, Juliane (2013). "Automatic recalibration and processing of tandem mass spectra using formula annotation". Journal of Mass Spectrometry. 48 (1): 89–99. Bibcode:2013JMSp...48...89S. doi:10.1002/jms.3131. ISSN 1096-9888. PMID 23303751.
* ↑ Oberacher, Herbert; Sasse, Michael; Antignac, Jean-Philippe; Guitton, Yann; Debrauwer, Laurent; Jamin, Emilien L.; Schulze, Tobias; Krauss, Martin; Covaci, Adrian; Caballero-Casero, Noelia; Rousseau, Kathleen; Damont, Annelaure; Fenaille, François; Lamoree, Marja; Schymanski, Emma L. (2020). "A European proposal for quality control and quality assurance of tandem mass spectral libraries". Environmental Sciences Europe. 32 (1): 43. doi:10.1186/s12302-020-00314-9. hdl:10067/1676870151162165141. ISSN 2190-4707. S2CID 212691912.
* ↑ Schymanski, Emma L.; Jeon, Junho; Gulde, Rebekka; Fenner, Kathrin; Ruff, Matthias; Singer, Heinz P.; Hollender, Juliane (18 February 2014). "Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence". Environmental Science & Technology. 48 (4): 2097–2098. Bibcode:2014EnST...48.2097S. doi:10.1021/es5002105. ISSN 0013-936X. PMID 24476540.
* 1 2 "The Power List 2018: Emma Schymanski". The Analytical Scientist. 2018. Retrieved 21 May 2021.
* ↑ https://www.rswa.org.au/awards/student%20medalists/Student%20Medallists%201998%20to%202006.pdf. {{cite web}}: Missing or empty |title= (help)
* ↑ admin (19 November 2019). "Past Europe Award Winners". SETAC Awards. Retrieved 21 May 2021.
* ↑ "Environmental Cheminformatics to Identify Unknown Chemicals and their Effects". FNR – Luxembourg National Research Fund. 13 December 2018. Retrieved 21 May 2021.
* 1 2 Luxembourg, Université du. "Emma Schymanski awarded FNR ATTRACT fellowship". Université du Luxembourg. Retrieved 21 May 2021.
* ↑ "Emma Schymanski awarded FNR ATTRACT Fellowship". FNR – Luxembourg National Research Fund. 17 October 2018. Retrieved 20 May 2021.
* ↑ "The Power List 2024". The Analytical Scientist. 17 August 2024. Retrieved 24 August 2024.
* ↑ "MEET A LEAF: STAN Schymanski". AGU Ecohydrology. Retrieved 21 May 2021.
* ↑ "FNR ATTRACT Fellows - the people behind the science: Stan Schymanski". FNR – Luxembourg National Research Fund. 22 November 2018. Retrieved 22 May 2021.