The Chair of Analytical Chemistry at University of Tartu

27th IUPAC International Conference on Physical Organic Chemistry

From September 6 to 9, our group members Märt and Sofja participated in the 27th IUPAC International Conference on Physical Organic Chemistry (ICPOC-27), which this time took place in the Ludwig-Maximilians-Universität in Munich, Germany. Since its inception in 1972, the ICPOC conference has become the leading international forum for advances in physical organic chemistry, thus making it an ideal opportunity to share our recent acid-base chemistry research results.

During the conference, Märt delivered an oral presentation on the topic of „pK_a Scales in Acetonitrile“. The presentation focused on introducing the comprehensive pK_a scales of acids and bases in acetonitrile and their possible applications, as well as giving some insight into why these are considered to be some of the most reliable sources of experimental pK_a values in this polar aprotic solvent. The positive feedback and discussions after the presentation and during the conference breaks showed that acids, bases, and especially accurate pK_a data remain of great interest to chemists across a wide range of research fields.

Sofja presented her poster titled “Quality-Controlled pK_a Data in Polar Aprotic Solvents”. This poster introduced one of our most recent achievements in the field of accurate pK_a data, namely the massive collection of over 9500 critically evaluated acid dissociation constants in 7 aprotic solvents (DMSO, acetonitrile, DMF, acetone, propylene carbonate, THF, and pyridine). The collection contains data from over 800 original publications. This dataset was published as an IUPAC Technical report (Pure Appl. Chem. 2025, 97, 973-998) and in Zenodo, where it will be regularly updated.

Also, participating in the conference was our former group member, Dr. Eno Paenurk (University of Regensburg, Germany), who gave an oral presentation on the topic “Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime with Nuclear-Orbital Theory”. During his BSc studies in our group, he was measuring acidities in apolar solvents, but now he specializes in computational chemistry.

Pilleriin Peets awarded the Women in Science Baltic Fellowship

We are happy to announce that Pilleriin Peets, the PI of our Chemical Space & Omics group, was one of the three Estonian recipients of this year’s Women in Science Baltic Fellowships, awarded by the academies of sciences and UNESCO National Commissions of the Baltic States!

All awardees receive a fellowship of €7,000 in recognition of their research so far and to support further research in their scientific field. The joint award ceremony for the Baltic laureates will take place next Thursday, 1 October, starting at 13:00 at the Estonian Academy of Sciences in Tallinn and will be broadcast live on the website of the Academy. Read more about the fellowship and the other awardees here. Below, more about Pilleriin and her research.

Pilleriin won the fellowship in the category of Doctor of Sciences in the fields of natural sciences, engineering and technology, medical and health sciences, agriculture and veterinary sciences. Her research focuses on developing better methods and tools to identify and understand the composition of the complex chemical systems that surround us – from textile fibres and dyes to environmental contaminants and biological metabolites.

Natural environments containing animals, plants, fungi and microbes are particularly complex, as they can contain tens of thousands of different chemical compounds at the same time. Non-targeted high-resolution mass spectrometry makes it possible to search for as many different compounds as possible in a sample, rather than only for predefined substances. It is currently one of the most powerful approaches for analysing small molecules, but even this method cannot capture the full chemical diversity present.

Pilleriin’s innovative and interdisciplinary research combines analytical chemistry and environmental studies with machine learning, artificial intelligence and computational methods to expand the range of chemical compounds that can be detected in measurements. To achieve this, she develops new analytical methods that enable complex chemical samples to be compared more effectively and improve the reproducibility of results.

Congratulations from all of us to you, Pilleriin!

On-line LC-MS Method Validation Course 2026-2027: Registration is open!

We are glad to announce that the seventh edition of the online course LC-MS Method Validation is open for registration (registration link is here)! The course will be offered as a Massive Open On-line Course (MOOC) during Dec 15, 2026 – Feb 26, 2027.

This is a practice-oriented on-line course on validation of analytical methods, specifically using liquid chromatography-mass spectrometry (LC-MS) as technique, mostly (but not limited to) using the electrospray (ESI) ion source. The course will also be of interest to chromatography practitioners using other detector types. The course introduces the main concepts and mathematical apparatus of validation, covers the most important method performance parameters and ways of estimating them. More information about the course can be found in Course introduction page.

Participation in the course is free of charge. Receiving digital certificate (in the case of successful completion) is also free of charge. Printed certificate (to be sent by post) is available for a fee of 62 EUR. Registration is possible until the start of the course. The course material is available from the above address all the time and can be used via web by anyone who wishes to improve the knowledge and skills in analytical method validation (especially when using LC-ESI-MS).

You are welcome to distribute this message to potentially interested people!

A New ERC Synergy Grant Project Explores Human Population Growth Before Agriculture

The ERC Synergy Grant FORAGER: Alternative Trajectories for Human Demographic Growth in Pre-Agricultural Societies has officially begun. The project investigates how human populations grew and adapted before the advent of agriculture.

Bringing together demographic, biological, and cultural perspectives, FORAGER aims to identify the mechanisms linking environmental change, population dynamics, subsistence practices, mobility, and cultural evolution. Through this integrated approach, the researchers will examine how Holocene foraging communities responded to changing conditions and explore the factors behind periods of resilience and innovation across different regions and time periods.

The project was launched with a kick-off meeting held in July at the University of York. More than 30 researchers gathered for three days to establish the foundations of the collaboration and discuss the research agenda for the next five years. The meeting also provided an opportunity for team members to get to know one another and exchange ideas for the project’s future work.

The University of Tartu was represented by Ester Oras, Mari Tõrv, and Aivar Kriiska. As part of the consortium, the University of Tartu contributes expertise on food and livelihoods in the Eastern Baltic region, while also compiling and synthesising data from across the wider Baltic area. FORAGER is led by four PIs – Oliver Craig from University of York, Enrico Crema from University of Cambridge, Peter Jordan from Lund University, and Anna Prentiss from University of Montana. University of Tartu and National Museum of Denmark are the beneficiaries of the FORAGER and University of Tokyo, Université Laval, Nara National Research Institute for Cultural Properties act as partners of the project.

Or check out the project’s website: https://www.forager-erc.eu/home

Presenting ValChrom at IMEKO 2026 in Manila, Philippines

From August 26 to 29, 2026, Christian Laurio had the opportunity to participate in the IMEKO Joint Conference of Technical Committees TC-8, TC-11, and TC-24, held in Manila, Philippines.

The joint conference brought together researchers, scientists, metrologists, and industry professionals working in the fields represented by IMEKO TC-8 (Traceability in Metrology), TC-11 (Measurement in Testing, Inspection, and Certification), and TC-24 (Chemical Measurements). The event provided an excellent platform for discussing current developments, challenges, and innovations in measurement science, traceability, and chemical analysis. Topics in the parallel sessions varied from chemical measurements for the food industry, health, and environment, to reference materials, traceability, and measurement uncertainty, and to digital transformation in testing, inspection and certification.

He delivered an oral presentation on the ValChrom software tool, focusing on its application in the validation of LC-MS/MS analytical methods. As a proof-of-concept, ValChrom was demonstrated using a pesticide residues analysis workflow based on tandem liquid chromatography–mass spectrometry (LC-MS/MS). The presentation highlighted how the tool can support a more streamlined and efficient approach to evaluating method validation parameters and processing validation data. The feedback and questions from attendees highlighted a clear interest for more accessible software solutions in routine analytical chemistry. He also took the opportunity to invite interested attendees to try out ValChrom and to participate in the upcoming offerings of LC-MS method validation MOOC course found in our page.

Participating in IMEKO 2026 was a valuable opportunity to share this work, exchange ideas with fellow researchers, and gain insights into ongoing advances in metrology and chemical measurement. The discussions and connections made during the conference will undoubtedly contribute to the continued development and application of ValChrom in analytical method validation.

The Cultural Heritage Research Group has concluded the PRG1198 project with a new article on the development of a novel, user-friendly handheld laser pen probe!

The PRG project team has developed a unique handheld, optical fibre-guided, laser-based pen-type sampling probe (hereafter, laser pen probe) prototype that can be coupled via a flexible, over 1m long, non-heated transfer line to an atmospheric pressure chemical ionisation Fourier transform ion cyclotron resonance mass spectrometer (APCI-FT-ICR-MS). Due to its unique design, the laser pen probe enables quick, controllable, precise, and reproducible sampling directly on horizontal or vertical surfaces, as well as on various shapes of objects under ambient conditions with minimal surface damage. The handheld laser pen probe-APCI-FT-ICR-MS system was tested on different mock-ups and real-life artefacts, and it was possible to obtain reasonably good-quality, identifiable mass spectra containing characteristic compound peaks with low m/z error values (mostly between ±2 ppm).

The description of the development of the laser pen probe and the obtained results are published in our new article titled “Handheld laser-based pen-type sampling probe for the mass spectrometric analysis of cultural heritage materials” by Signe Vahur, Anu Teearu, Martin Leissoo, Rynno Lohmus, Rady Jazmin Remigio, Alexey Treshchalov and Hilkka Hiiop in the Journal of Cultural Heritage. The article is available here: https://doi.org/10.1016/j.culher.2026.07.015.

First six months on the project: discussions, hands-on experiments, and new team members

The PRG3112 project at the University of Tartu’s Chair of Analytical Chemistry continues to gain momentum as the team works toward developing a portable, automated laser sampling probe for the study of cultural heritage materials.

During the first six months, the group’s activities have been a mix of lively scientific discussion with collaborators and hands-on experimentation and testing.

In March, the group had a discussion with Dr G. Asher Newsome from the Smithsonian Institution (USA) on sample transfer and the development of the transfer line. Dr Newsome – who has contributed to the development of multiple analytical instruments for cultural heritage research – shared valuable insights from his previous work and inspired several new ideas for improving the transfer line design for the laser sampling probe.

We have also welcomed several new team members, further strengthening the team’s expertise.

From left: Martin, Andres, Rünno, and Rady

In June, the project’s newest member, Andres Uueni (who joined in February 2026), visited the group’s testing lab at the University of Tartu, Institute of Chemistry, for the first time. Andres, who works at Archaeovision and the Estonian Academy of Arts and (Tallinn, Estonia) is an expert in multispectral imaging. His expertise brings an important new dimension to the project, particularly in the development and optimisation of visualisation and spatial analysis capabilities for the laser sampling probe.

Throughout this period, our PhD student Rady Jazmin Remigio (working in the group since September 2025), has been actively evaluating the performance of the laser sampling probe. Through systematic experiments, Rady is investigating how the system performs under different conditions and on various materials, helping to define its capabilities and identify areas for further improvement.

Rady working with the developed LA-APCI-MS system

Overall, the project’s first months have been marked by strong collaboration and the integration of new expertise, laying a solid foundation for the continued development of the laser sampling probe.

Metabolomics, science, and connections in South America

While Estonia was celebrating a sunny and warm Jaanipäev, Pilleriin travelled to wintery Argentina to attend the Metabolomics Society Conference and visit research labs in snowy Patagonia.

This year’s Metabolomics Society Conference — already the 22nd in the series — was held for the first time in South America, in the beautiful city of Buenos Aires. The conference is one of the key events in the field and brings together around 500 participants. Over four days, the programme featured inspiring presentations from society members, early-career researchers, and major sponsors, including Thermo Fisher, Shimadzu, Agilent, Bruker, Sciex, and many others.

Pilleriin also contributed with an oral presentation in the Environmental session, where she introduced her compound class vector method. This approach enables chemically meaningful comparison and characterisation of complex metabolomics datasets.

Before the conference, she travelled to southern Argentina to visit laboratories in Patagonia. At the Instituto Andino Patagónico de Tecnologías Biológicas y Geoambientales in San Carlos de Bariloche, research ranges from developing novel yeast strains for the local beer and whisky industry to studying unique lake dynamics at nearby lakes. In addition to learning about their work, Pilleriin gave a presentation to local researchers, opening discussions for future collaborations in metabolomics-related projects.

Next year’s Metabolomics Society Conference will take place in Daegu, South Korea! So if interested, keep an eye on the Metabolomics Society Webpage and LinkedIn.

Keemia bakalaureusetööde kaitsmised 2026

4.-5. mail toimus Chemicumis füüsika, keemia ja materjaliteaduse bakalaureuseõppekava keemia eriala lõputööde kaitsmine. Sel aastal jõudis oma töö eduka kaitsmiseni 16 väga tublit tudengit. Kaitstud tööde teemadering oli lai, ulatudes elektrokeemiast kuni biokeemiani. Kõik lõpetajad olid oma uurimistöösse põhjalikult süvenenud ja käsitlesid aktuaalseid teadusküsimusi.

Tänavused kaitsmised tõid kaasa ka ühe olulise uuenduse – suulise kaitsmise korda muudeti nii, et akadeemilise arutelu osa pikendati 10 minuti võrra. See muudatus võimaldas nii retsensentidel kui ka kaitsmiskomisjonil põhjalikumalt käsitleda tööde tulemusi ning pidada sisukamat teaduslikku arutelu. Heameel on tõdeda, et kõik tudengid tulid selle väljakutsega edukalt toime ja kaitsesid oma lõputööd edukalt.

Kaitsmiskomisjoni hinnangul paistsid tänavu eriliselt silma kaks tudengit, kellest üks (Anni) tegi oma uurimustöö Analüütilise Keemia Õppetoolis:

Anni Romandi ja
Elo Joandi.

Komisjon otsustas nende töid ja kaitsmisi eraldi tunnustada, sest mõlemad lõputööd olid eeskujulikult vormistatud ning nende autorid demonstreerisid suurepärast teemavaldamist ja argumenteerimisoskust.

Anni Romandi uurimistöö keskendus aluselisuse skaala valideerimisele ja täiendamisele atsetonitriilis. Nii teadustööd, tööstuslikke protsesse kui ka keemiasünteesi viiakse rohkesti läbi orgaanilistes lahustites nagu atsetonitriilis, mistõttu on usaldusväärsed aluselisuse ja happelisuse andmed sellistes keskkondades võtmetähtsusega. Töö käigus selgus, et seni kasutatud hapete ja aluste tugevuse skaalade vahel esineb küll väike nihe, kuid see ei mõjuta enamasti nende praktilist kasutamist eelpool mainitud rakendusvaldkondades. Lisaks määrati täpsemad väärtused mitmele väga tugevale fosfaseenalusele, mis aitavad tulevikus usaldusväärsemalt ennustada ainete käitumist erinevates keemilistes protsessides. Töö juhendajad olid PhD Märt Lõkov ja professor Ivo Leito.

Elo Joandi uurimistöö keskendus uudse biosensoripõhise katseplatvormi arendamisele, mis võimaldab uurida serotoniini retseptorite ja nendega seonduvate ühendite vastastikmõju. Töös näidati, et bakuloviiruse nanoosakestel põhinev süsteem võimaldab usaldusväärselt jälgida retseptori aktiivsusega seotud muutusi ning hinnata erinevate keemiliste ainete toimet. Sellised meetodid aitavad paremini mõista närvisüsteemi signaalülekande mehhanisme ning pakuvad uusi võimalusi farmakoloogiliste sõelkatsete läbiviimiseks. Töö juhendajad olid PhD Sergei Kopantšuk ja PhD Santa Veikšina.

Shrikant’s PhD defence – from lignin chemistry to NMR and from uncertainty estimation to water measurement with KF titration and FTIR!

On the 9th of June 2026, Shrikant Shivaji Pawade successfully defended his dissertation Metrological aspects of sampling and water/moisture determination on the example of lignin. As the thesis encompassed a wide range of topics – from lignin chemistry to NMR and from uncertainty estimation to water and moisture content measurement with ATR-FTIR – there were two opponents invited to examine the PhD candidate: Dr. Stephanie Bell (NPL, UK) and Prof. Riina Aav (TalTech, Estonia).

Development of a rapid and non-destructive method for water and moisture content in lignin using ATR-FTIR with PLS calibration

The defence was intensive and entertaining and eventually Shrikant managed to convince the opponents, the defence committee and the listeners that he was on top of the topics that his dissertation embraces. Please accept our warm congratulations, Shrikant!

The dissertation’s main contribution was development of a rapid and non-destructive method for determining water and moisture content in lignin using ATR-FTIR with PLS calibration.

Modelling of temperature-dependent water release to identify suitable evaporation temperatures for oven cKF titration

The method requires a small amount of sample amount and minimal sample preparation. For developing the method, Shrikant prepared a range of calibration and validation samples from lignins of four different origins (two different types of Kraft lignins, Lignova lignin and dealkaline lignin). Water content was determined using vapour-phase coulometric Karl Fischer titration (i.e. oven-cKF titration), supported by modelling of temperature-dependent water release to identify suitable evaporation temperatures. Moisture content was determined gravimetrically using oven drying (at 105 °C, 7 h or 48 h) and lyophilisation (freeze-drying).

Water and moisture content is an important quality characteristic of not only lignin but essentially any natural feedstock. So, it is expected that the results of Shrikant’s thesis will find use in applied bioproducts research, as well as in industrial biorefineries.