Materials from some of our recent presentations at conferences
Third National Meeting of the Swedish Chemical Society 2025
16. – 18. June 2025, Västerås, Sweden
Henrik Hupatz
TBA
Louise Malm
TBA
Iris Hättestrand
Detection and identification of toxic and high-risk chemicals with LC/HMRS and machine learning
Anneli Kruve
The 73rd ASMS Conference on Mass Spectrometry and Allied Topics
1. – 5. June 2025, Baltimore, Maryland, USA
Unravelling lignin structure with mass spectrometry and generative modelling
Eliise Tammekivi, Avinash R. Pai, Joseph S. M. Samec, Anneli Kruve
Helen Sepman, Lisa A. Baumann, Frederic Béen, Anneli Kruve
Analytical Solutions 2025
3. June 2025, Ede, The Netherlands
Detection and identification of toxic and high-risk chemicals with LC/HMRS and machine learning
Anneli Kruve
SETAC Europe 2025
11. – 15. May 2025, Vienna, Austria
Wei-Chieh (Harry) Wang, Anneli Kruve
Uncertainty quantification in CCS models with conformal predictive systems
Lucas Ferrando Plo, Anneli Kruve
2nd Nordic Conference on Computational Chemistry 2025
18. -19. March 2025, Gothenberg, Sweden
Henrik Hupatz, Miguel Rivero-Crespo, Berit Olofsson, Anneli Kruve
Unravelling lignin structure with mass spectrometry and generative modelling
Eliise Tammekivi, Avinash R. Pai, Joseph S. M. Samec, Anneli Kruve
MS2Tox: Discovering Endocrine Disruptors via Molecular Networking
Yvonne Kreutzer, Ida Rahu, Ulf Norinder, Anneli Kruve
Iris Hättestrand, Henrik Hupatz, Anneli Kruve
56th Annual conference of the DGMS, Göttingen 2025
4. -7. March 2025, Göttingen, Germany
Detection and identification of toxic and high-risk chemicals with LC/HRMS and machine learning
Anneli Kruve
Visualize your Science – Mini Conference
15. November 2024, Copenhagen, Denmark
Machine Learning in Computational Mass Spectrometry
Wei-Chieh Wang
MS2Tox: Discovering Endocrine Disruptors via Molecular Networking
Yvonne Kreutzer
NORMAN Workshop on Artificial Intelligence (AI)
21. – 22. October 2024, Leipzig, Germany
ML based methods to support suspect and non-target data
Anneli Kruve, Louise Malm, Wei-Chieh Wang, Helen Sepman, Ida Rahu, Pilleriin Peets
34th International Symposium on Chromatography (ISC), Liverpool 2024
6. – 10. September 2024, Liverpool, England
Anneli Kruve
Gordian Sandberg, Helen Sepman, Isak Samsten and Anneli Kruve
27émes Journées Scientifiques
3. – 4. October 2024, Villars-sur-Ollon, Switzerland
MS2Tox & MS2Quant – Automated detection and identification of toxic and high-risk chemicals
Ida Rahu
Ai in Chemistry 2024 – 7th RSC-CICAG/RSC-BMCS Artificial Intelligence in Chemistry
16. – 18. September 2024, Cambridge, England
Ida Rahu, Meelis Kull, Anneli Kruve
9th Summer School in Cheminformatics, Strasbourg 2024
24. – 28. June 2024, Strasbourg, France
Wei-Chieh (Harry) Wang, Nahid Amini, Meelis Kull, Anneli Kruve
The 72nd ASMS Conference on Mass Spectrometry and Allied Topics, California 2024
2. – 6. June 2024, Anaheim, California, USA
Expanding the chemical space of fragmentation spectra-based risk prediction models
Helen Sepman, Ida Rahu, Drew Szabo, Gordian Sandberg, Emma Apelgren and Anneli Kruve
SETAC Europe 2024
05. – 09. May 2024, Seville, Spain
Automated labeling of toxic chemicals in complex mixtures
Yvonne Kreutzer, Ida Rahu, Helen Sepman, Anneli Kruve
ACS Spring meeting 2024
17. – 21. March 2024, New Orleans, US
Anneli Kruve, Pilleriin Peets Ida Rahu, Helen Sepman, Amina Souihi, Masoumeh Akhlaqi, Gordian Sandberg, Yvonne Kreutzer, Claudia Möckel, Jonathan W. Martin, Magnus Breitholtz, Matthew MacLeod
Unsupervised learning for retention time prediction: discovering chemicals in digitally frozen data
Gordian Sandberg, Helen Sepman, Isak Samsten, Anneli Kruve
WISE Dialogue 2024
14. – 15. March 2024, Göteborg, Sweden
Toxicity guided inverse design of materials for environmental remediation
Gordian Sandberg, Aji Mathew, Isak Samson, Anneli Kruve
Leopoldina Symposium on Molecular Machine Learning
04. – 06. March 2024, Halle, Germany
Henrik Hupatz, Miguel Rivero Crespo, Berit Olofsson, Anneli Kruve
Ida Rahu, Meelis Kull, Anneli Kruve
ICNTS 2023
16. – 19. October 2023, Erding, Germany
Can Active Learning Improve the Performance of Computational Mass Spectrometry?
Wei-Chieh Wang
Autoencoders for Extracting Structure and Toxicity Relevant Information
Yvonne Kreutzer
Prioritization and NTS of Emerging Contaminants from Recycled Textiles
Drew Szabo
Predicting LoDs Based on the Ionization Efficiency Values for Reporting and Harmonization in NTS Using LC/ESI/HRMS
Amina Souihi
Machine Learning Tools Can Pinpoint Urgent Water Pollutants
Helen Sepman
Evaluation of Quantification Approaches Without Analytical Standards in NTS Using LC/ESI/HRMS
Louise Malm
Isomers in Non-target Screening: Identification and Quantification
Anneli Kruve
APMRS 2023
27. – 29. September 2023, Innsbruck, Austria
MS2Tox & MS2Quant: automated prediction of toxicity and concentration
Anneli Kruve
Accelerate Conference 2023
22. – 25. August 2023, Toronto, CA
Henrik Hupatz, Berit Olofsson, Anneli Kruve
Pittcon 2023
18. – 22. March 2023, Philadelphia, US
How can machine learning help us to evaluate the risk possessed by emerging contaminants?
Anneli Kruve
Semi-quantification in LC/HRMS non-targeted screening: the efforts of the community
Anneli Kruve
NORMAN General Assembly Meeting GA14 2022
1. – 2. December 2022, Odense, Denmark
Evaluation of semi-quantification methods in suspect screening of water samples using LC/ESI/HRMS – a NORMAN collaborative trial
Anneli Kruve, Louise Malm
NTS workshop on analytical techniques and implementation 2022
25. – 28. November 2022, Odense, Denmark
Quantification in LC/HRMS NTS: efforts of the community
Anneli Kruve, Louise Malm
Evaluation of Semi-Quantification Methods in Suspect Screening of Water Samples Using LC/ESI/HRMS
Louise Malm, Jaanus Liigand, Reza Aalizadeh, Nikiforos Alygizakis, Nikolaos Thomaidis, Anneli Kruve
Swiss Group for Mass Spectrometry 2022
29. – 30. October 2022, Beatenberg, Switzerland
What if my MS2 spectra do not match: story of protomer formation
Anneli Kruve
Risk-based prioritization of LC/HRMS peaks
Anneli Kruve
14th European Pesticide Residues Workshop 2022
19. – 23. September 2022, Bologna, Italy
Quantifying the pesticides detected with non-targeted LC/HRMS analysis
Anneli Kruve
International Mass Spectrometry Conference 2022
27 August. – 2. September 2022, Maastricht, The Netherlands
Toxicity predictions of unidentified chemicals in water by nontarget LC/HRMS
Pilleriin Peets, Matthew MacLeod, Magnus Breitholtz, Jonathan Martin, Anneli Kruve
MultiConditionRT: Predicting Liquid Chromatography Retention Time for Emerging Contaminants for a Wide Range of Eluent Composition and Stationary Phase
Amina Souihi, Miklos Mohai, Emma Palm, Louise Malm, Anneli Kruve
Second National Meeting of the Swedish Chemical Society 2022
20. – 22. June 2022, Linköping, Sweden
Concentration Estimations for Unidentified Compounds in Non-target LC/HRMS Analysis Workflow
Helen Sepman, Louise Malm, Pilleriin Peets, Matthew MacLeod, Magnus Breitholtz, Jonathan Martin, Anneli Kruve
Two-Dimentional Ion Mobility for Characterization of PCB Metabolites
Emma Palm, Sofja Tšepelevitš, Henrik Hupatz, Josefin Engelhardt, Jana Weiss, Anneli Kruve
Selecting Mobile Phase and Column for Non-target LC/ESI/HRMS Analysis
Amina Souihi, Miklos Mohai, Jonathan Martin, Anneli Kruve
Identification of chemicals possessing highest risk in water with non‐target LC/HRMS analysis
Lisa Jonsson, Wei-Chieh Wang, Chimnaz Emrah, Helen Sepman, Amina Souihi, Pilleriin Peets, Malte Posselt, Michael McLachlan, Anneli Kruve
Nontarget Analysis for Environmental Risk Assessment SETAC 2022
22. – 26. May 2022, Durham, US
Evaluation of Semi-Quantification Methods in Suspect Screening of Water Samples Using Liquid Chromatography Electrospray Ionisation High Resolution Mass Spectrometry
Louise Malm, Anneli Kruve
American Society for Mass Spectrometry Annual Conference 2021
31. October – 4. November 2021, Pennsylvania, US
RapToxMix – predicting toxicity from LC/HRMS data
Pilleriin Peets, Jonathan Martin, Magnus Breitholtz, Matthew MacLeod, Anneli Kruve
Non-target quantification can be done directly from LC/MS features
Emma Palm, Anneli Kruve
Comparison of semiquantification methods for non-targeted screening of emerging contaminants with LC/ESI/HRMS
Louise Malm, Anneli Kruve
Structure dependant protomer formation can aid identification of caffeine metabolites
Helen Sepman, Sofja Tshepelevitsh, Henrik Hupats, Ivo Leito, Anneli Kruve
ICNTS International Conference on Non-Target Screening 2021
4.-7. October 2021, Erding, Germany
Svenska masspektrometrisällskapet (SMSS) 2021
23. April 2021, Zoom Stockholm, Sweden
What can Cyclic IMS/IMS reveal about the gas-phase structure of isomeric compounds?
Anneli Kruve
Årsmöte i Analytiska sektionen 2020
29. September 2020, Zoom
From modeling ionization efficiency in ESI to prioritization in non-targeted LC/HRMS?
Anneli Kruve
American Society for Mass Spectrometry Annual Conference 2020
1. – 12. June 2020, Zoom
Video: Quantitative Non-Targeted LC/HRMS Analysis For Water And Food Monitoring
Slides: Quantitative Non-Targeted LC/HRMS Analysis For Water And Food Monitoring
Anneli Kruve
MassSpec-Forum 2020
25. – 26. February 2020, Vienna, Sweden
Application of non-targeted screening for uncovering the overlooked contaminants in environmental samples
Anneli Kruve
24. Norske Symposium i Kromatografi
5. – 7. January 2020, Sandefjord, Norway
Can LC-MS be used for quantification without reference standards?
Anneli Kruve
Finnish Chromatography Days 2019
11. – 12. November 2019, Helsinki, Finland
Validation of the qualitative and quantitative analysis methods: focus on non-targeted screening methods
Anneli Kruve
17th Nordic Mass Spectrometry Conference
26. – 28. August 2019, Espoo, Finland
Standard substance free quantification for pesticide analysis: the first interlaboratory comparison
Anneli Kruve
48th International Symposium on High-Performance Liquid Phase Separations and Related Techniques 2019
15. – 20. June 2019, Milano, Italy
Quantitative non-targeted screening for green tea samples without standard substances
Anneli Kruve
American Society for Mass Spectrometry Annual Conference 2019
2. – 5. June 2019, Atlanta, USA
Unifying ionization efficiencies: quantitative comparison of diverse data sets and validation of prediction models
Piia Liigand, Jaanus Liigand, Karl Kaupmees, Anneli Kruve
Standard substance free quantification of LC/ESI/MS on example of pesticides in cereals
Jaanus Liigand, Tingting Wang, Piia Liigand, Mari Ojakivi, Anneli Kruve
Eurachem 2019 Workshop
20. – 21. May 2019, Tartu, Estonia
Standard substance free quantification of LC/ESI/MS on the example of pesticides in cereals
Jaanus Liigand, Tingting Wang, Piia Liigand, Mari Ojakivi, Anneli Kruve
Making non-targeted LC/HRMS analysis quantitative
Jaanus Liigand, Piia Liigand, Mari Ojakivi, Tingting Wang, Joshua J. Kellogg, Jørn Smedsgaard, Nadja B. Cech, Anneli Kruve
Rolduc 2019, 4th NVMS-BSMS Conference on Mass Spectrometry
31. March – 2. April 2019, Rolduc, Belgium
Making non-targeted LC/HRMS analysis quantitative
Jaanus Liigand, Piia Liigand, Mari Ojakivi, Tingting Wang, Joshua J. Kellogg, Jørn Smedsgaard, Nadja B. Cech, Anneli Kruve
MSACL 2018 EU 5th Annual Congress & Exhibition
9. – 13. September 2018, Salzburg, Austria
Semi-quantitative LC/ESI/MS analysis using predictive models of ESI ionization efficiencies
Jaanus Liigand, Piia Liigand, Mari Ojakivi, Karl Kaupmees, Filip Cuyckens, Rob J. Vreeken, Anneli Kruve
International Mass Spectrometry Conference 2018
26. – 31. August 2018, Florence, Italy
Atmospheric pressure chemical ionization – constructing ionization efficiency scale and
derivatization reagent suitability
Riin Rebane, Piia Liigand, Jaanus Liigand, Maarja-Liisa Oldekop, Koit Herodes, Ivo Leito
Semi-quantitative LC/ESI/MS analysis using predictive models of ESI ionization efficiencies
Jaanus Liigand, Piia Liigand, Mari Ojakivi, Karl Kaupmees, Anneli Kruve
Prediction of ionisation efficiencies in complicated biological matrices
Piia Liigand, Jaanus Liigand, Filip Cuyckens, Rob J. Vreeken, Anneli Kruve
How to Modify the Acidity of Charged Droplets?
Mari Ojakivi, Jaanus Liigand, Anneli Kruve
Investigating the interlocked nature of catenanes and knots with mass spectrometry and ion mobility spectrometry (coming soon!)
Anneli Kruve, Kenij Caprice, Roy Lavendomme, Jan M. Wollschläger, Stefan Schoder, Hendrik V. Schröder, Jonathan R. Nitschke, Fabien Cougnon, and Christoph A. Schalley
American Society for Mass Spectrometry Annual Conference 2018
3. – 7. June 2018, San Diego, USA
Piia Liigand, Jaanus Liigand, Filip Cuyckens, Rob J. Vreeken, Anneli Kruve
Semi-quantitative LC/ESI/MS Analysis Using Predictive Models of ESI Ionization Efficiencies
Jaanus Liigand, Anneli Kruve, Karl Kaupmees, Piia Liigand, Mari Ojakivi
Anneli Kruve, Kenji Caprice, Christoph A. Schalley, Fabien B. L. Cougnon
Belgian Society for Mass Spectrometry Annual Conference 2018
Semi-quantitative LC/ESI/MS Analysis Using Predictive Models of ESI Ionization Efficiencies
Jaanus Liigand, Anneli Kruve, Karl Kaupmees, Piia Liigand, Mari Ojakivi
European Mass Spectrometry Conference 2018
Mass Spectrometry and Ion Mobility Spectrometry for Investigating the Interlocked Nature of Catenanes
Anneli Kruve, Kenji Caprice, Christoph A. Schalley, Fabien B. L. Cougnon