Materials from some of our recent presentations at conferences

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

In silico generated reagents for detection of pesticides using mass spectrometry: An out-of-distribution task

References

Henrik Hupatz, Miguel Rivero Crespo, Berit Olofsson, Anneli Kruve

Predicting the biochemical activities of unidentified chemicals from MS2 spectra to pinpoint potential toxic agents

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

Inverse design of chemical reagents for fast and sensitive detection of pesticides in the environment using mass spectrometry

References

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

Predicting concentration and toxicity for suspects in non-targeted screening allows pinpointing the relevant contaminants
Anneli Kruve

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 5^th 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

Semiquantitative ESI/MS Analysis of Metabolites in Biological Matrices Made Feasible via Prediction of Ionization Efficiencies

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

Mass Spectrometry and Ion Mobility Spectrometry for Investigating the Interlocked Nature of Catenanes

Anneli Kruve, Kenji Caprice, Christoph A. Schalley, Fabien B. L. Cougnon

Belgian Society for Mass Spectrometry Annual Conference 2018