Chemometrics Division

If you are a biologist, chemist or engineer you may call it chemometrics, if you are a statistician you may call it multivariate data analysis, if you are a data scientist you may call it machine learning. These names all describe the same field, which aim is to generate knowledge and understanding of chemical or biological systems with application of statistical and mathematical approaches. Methods like principal components analysis, partial least squares, multiple linear regression, random forests and design of experiments have been workhorses in this area. Other methods such as support vector machines, self-organizing maps and artificial neural networks including recent developments in deep neural networks, may be new in the field, but at the same time they are natural extensions of approaches used so far in the chemometrics field.

Chemometrics methods can be applied in any area where analysis of complex chemical/biological data is needed, for example in materials science, process control, structure activity and structure property relationship studies, analytical method development, ‘omics’ analysis, etc. Chemometrics supports building of knowledge and understanding in chemistry, biology, medicine, physics, technology, and other science areas.

The Chemometrics division of The Swedish Chemical Society is a national organization established in 1992 with the aim to engage with people active in chemometrics, both from the point of view of methodology and applications. Another task of the division is to serve as an international contact with similar organizations active in chemometrics located outside Sweden.

Aktuellt

Time to nominate for the Herman Wold gold medal of 2023

The 16th Herman Wold gold medal will be presented to a chemometrician who has contributed significantly to the development and proliferation of Chemometrics including its synonyms Machine Learning and Multivariate Data Analysis for data‐driven approaches, with the work done in the spirit of Herman Wold. We encourage you to nominate individuals who you believe have contributed significantly to the field of Chemometrics. Nominations for the medal should be supported by at least one other person knowledgeable in the field. See the complete information for nominations here.

The nominations should reach the e-mail address: HWoldMedal@kemisamfundet.se before: September 12, 2023 23:59 CET.

Decision on the award is made by the Board of the Chemometrics Division.

KALLELSE TILL KEMOMETRISEKTIONENS ÅRSMÖTE 2023

Dag: Onsdagen den 31 maj, kl 13.00 – ca 14.00

Plats: Teams

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Årsmötesförhandlingar, agenda

1. Mötets öppnande och dess behöriga utlysande
2. Val av ordförande, sekreterare och justeringsperson
3. Styrelsens berättelse med balans- och resultaträkningar
4. Revisionsberättelsen
5. Frågan om ansvarsfrihet för styrelsen samt fastställande av balansräkningen
6. Val av styrelseledamöter
7. Val av valnämnd
8. Val av representant och suppleant till Kemisamfundets fullmäktige
9.Teckningsrätt för postgiro och bank
10. Övriga frågor

Välkomna!
Styrelsen

KALLELSE TILL KEMOMETRISEKTIONENS ÅRSMÖTE 2022

Dag: Onsdagen den 22 juni, kl 13.00 – ca 14.00

Plats: Teams

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Video Conference ID: 129 582 762 9

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+46 8 505 300 66,,310143191# Sweden, Stockholm

Phone Conference ID: 310 143 191#

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Årsmötesförhandlingar, agenda

Välkomna!
Styrelsen

15th Herman Wold Medal in gold awarded to Prof. Age K. Smilde

Prof Age K. Smilde, University of Amsterdam, has been awarded the 15th Herman Wold medal in Gold. “For his relentless inquisitiveness to the development and proliferation of Chemometrics, combined with a sincere dedication to build bridges across disciplines”

This biannual prestigious award is since 1995 given to an individual who has contributed significantly to the development and proliferation of Chemometrics and its expanded synonyms in machine learning and multivariate statistics within data driven life sciences. The prize ceremony was held on Sep 7 2021 at the SSC17 conference, Aalborg, Denmark (https://ssc17.org).

A list of earlier Herman Wold gold recipients is found below:

Svante Wold (SSC4, Lund, Sweden, 1995) Agnar Höskuldsson (SSC5, Lahti, Finland, 1997) Harald Martens (SSC6, Porsgrunn, Norway, 1999) John MacGregor (SSC7, Copenhagen, Denmark, 2001) Rolf Carlson (SSC8, Mariehamn, Åland, Finland, 2003) Olav Kvalheim (SSC9, Reykjavik, Iceland, 2005) Pentti Minkkinen (SSC10, Lappeenranta, Finland 2007) Michael Sjöström (Euro-QSAR, Uppsala, Sweden, 2008) Johan Trygg (SSC11, Loen, Norway 2009) Rasmus Bro (SSC12, Billund, Denmark, 2011) Torbjörn Lundstedt (SSC13, Stockholm, Sweden, 2013) Gabriele Cruciani (SSC14, Sardinia, Italy, 2015) Veli-Matti Taavitsainen (SSC15, Naantalissa, Finland 2017) Barry Wise (SSC16, Oslo, Norway 2019)

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2021:3

2021-09-13, kl. 16:00-18:00, place: web conference, Chalmers, Göteborg

Welcome to a seminar series from the Chemometrics section of Kemisamfundet. This time Rickard Sjögren will help us to cast a critical eye on the quality of model predictions and before that we will cover what went on in Denmark the week before this meeting at SSC17.

The full program is available here, including meeting technology details.

Time to nominate for the Herman Wold gold medal of 2021

The 15th Herman Wold gold medal will be presented to a chemometrician who has contributed significantly to the development and proliferation of Chemometrics including its synonyms Machine Learning and Multivariate Data Analysis for data‐driven approaches, with the work done in the spirit of Herman Wold. We encourage you to nominate individuals who you believe have contributed significantly to the field of Chemometrics. Nominations for the medal should be supported by at least one other person knowledgeable in the field. See the complete information for nominations here.

The nominations should reach the e-mail address Herman‐Wold‐Medal‐Nomination@kemisamfundet.se before the now updated date: August 23, 2021 23:59 CET.

Decision on the award is made by the Board of the Chemometrics Division.

KALLELSE TILL KEMOMETRISEKTIONENS ÅRSMÖTE 2021

Dag: Torsdagen den 20 maj, kl 14.15 – ca 16.00

Plats: Mötesinformation – Zoom Meeting
https://umu.zoom.us/j/68008371953?pwd=bXhRRk1aU1BQSWh1dmZCYWZmUS8wdz09 Meeting ID: 680 0837 1953
Passcode: 051213

Innan årsmötet har vi den stora förmånen att få höra en presentation av prof. Mathias Uhlén, KTH, som kommer prata om ”Data driven life science” och bland annat inspirera om vikten av data och bland annat hur data och avancerad data analys kommer styra framtidens läkemedelsutveckling. Mathias är en av Sveriges mest framgångsrika forskare som lett ett av Sveriges i särklass största forskningsprojekt, Human Protein Atlas, en modern biotech entreprenör som startat 20 bolag och var med och grundade dagens Science for Life Laboratory (SciLifeLab).

Tider:

14:15 Introduktion – Prof. Johan Trygg – Kemometrisektionen

14:30 Data Driven Life Science – Prof. Mathias Uhlén, Science for Life Laboratory and Albanova University Center, KTH
(The presentation will be in English)

15:30 Årsmöte (på svenska): Se agenda nedan.

Årsmötesförhandlingar, agenda

1. Mötets öppnande och dess behöriga utlysande
2. Val av ordförande, sekreterare och justeringsperson
3. Styrelsens berättelse med balans- och resultaträkningar
4. Revisionsberättelsen
5. Frågan om ansvarsfrihet för styrelsen samt fastställande av balansräkningen
6. Val av styrelseledamöter
7. Avgift för verksamhetsåret 2021
8. Val av valnämnd
9. Val av representant och suppleant till Kemisamfundets fullmäktige
10.Teckningsrätt för postgiro och bank
11. Övriga frågor

Välkomna!
Styrelsen

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2021:2

2021-05-19, kl. 16:00-18:00, place: web conference, Chalmers, Göteborg

Welcome to a seminar series from the Chemometrics section of Kemisamfundet. This time we will focus on modelling and optimization of pharmaceutical processes from two different angles. Melanie Dumarey and Felix Farias will cover different aspects of modelling to support continuous direct compression processes in a joint presentation in two parts.

The full program is available here, including meeting technology details.

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2020:3

2020-11-10, kl. 16:00-18:00, place: web conference, Chalmers, Göteborg

Welcome to a seminar series from the Chemometrics section of Kemisamfundet. This time we will focus on machine learning models for predictions or inference and how to achieve better information about prediction quality during their application. First, Carl Brunius will discuss aspects of how and if we are on track with our machine learning predictive models. Then Rickard Sjögren will show ways to get outlier detection working during inference by deep neural networks. The full program is available here, including meeting technology details.

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2020:2

2020-09-17, kl. 16:00-18:00, place: web conference, Chalmers, Göteborg

Welcome to a seminar series from the Chemometrics section of Kemisamfundet. This time we will have a focus on a multitude of chemometric applications followed by looking into methods for how new applications can be implemented in a reliable way. First Bo Stenlöf will reveal a broad perspective on multivariate data analysis both in time and span of applications and we may even get back to data as text for the second time. Then Sven Ahlinder will show methods and algorithms to approaching the correct model from noisy data by regularization. The full program is available here, including meeting technology details.

KALLELSE ÅRSMÖTE, Kemometrisektionen

Dag och tid: Fredagen 2020-06-12 kl 14:00

Plats: https://umu.zoom.us/j/66011684330?pwd=dVFnT0NEU2h4alphellyVGdrWnk5UT09

Meeting ID: 660 1168 4330
Password: 921888

Årsmötesförhandlingar

1. Mötets öppnande och dess behöriga utlysande
2. Val av ordförande, sekreterare och justeringsperson
3. Styrelsens berättelse med balans- och resultaträkningar
4. Revisionsberättelsen
5. Frågan om ansvarsfrihet för styrelsen samt fastställande av balansräkningen
6. Val av styrelseledamöter
7. Avgift för verksamhetsåret 2021
8. Val av valnämnd
9. Val av representant och suppleant till Kemisamfundets fullmäktige
10.Teckningsrätt för postgiro och bank
11. Övriga frågor

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Meeting ID: 660 1168 4330

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Välkomna!
Styrelsen

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2020:1

2020-02-03, kl. 16:00-18:00, place: 10:an, Kemihuset, Chalmers, Göteborg

Welcome to a seminar series from the Chemometrics section of Kemisamfundet. This time we will focus on what you can do and how to use machine learning and deep learning in daily situations. First Victor Eberstein will show how to use machine learning for efficient literature search. Then Mats Josefson will show an example of deep learning regression modeling for spectroscopic data. The full program is available here. We would like you to register through the Choodle link below to get the right amount of fika. You don’t need to be a member of Kemisamfundet to attend.

Please register using Choodle via this link: https://choodle.portal.chalmers.se/Hg1KClh2Z8DBNAeZ

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 4

2019-11-07, kl. 16:00-18:00, place: 10:an, Kemihuset, Chalmers, Göteborg

Welcome to the fourth occasion of the seminar series from the Chemometrics section of Kemisamfundet. This time the focus is on image analysis with presentations on Machine Learning for automatic traffic sign characterization and classification by Irene Yu-Hua Gu, and Image analysis in 2D-dynamics of transient sprays by David Sedarsky. These presentations are complemented by an example how to apply multivariate imaging using the python scikit-learn library for video data by Mats Josefson. The full program is available here. We would like you to register through the Choodle link below to get the right amount of fika. You don’t need to be a member of Kemisamfundet to attend.

Please register using Choodle via this link: https://choodle.portal.chalmers.se/Da6VuObZEug25gqC

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 3

2019-09-17, kl. 16:00-18:00, place: 10:an, Kemihuset, Chalmers, Göteborg

Are you doing multivariate data analysis, machine learning or chemometrics? We would like to offer you the third occasion of the seminar series from the Chemometrics section of Kemisamfundet. This time the focus for the main presentations is on product quality and materials characterization with lectures by Kjell Stridh, Nouryoun, and Jonas Sjöblom, Chalmers. Mats Josefson, AstraZeneca, will provide practical details regarding how to handle measurement interferences in those situations. The full program is available here. We would like you to register through the Choodle link below to get the right amount of fika. You don’t need to be a member of Kemisamfundet to attend.

Please register using Choodle via this link: https://choodle.portal.chalmers.se/HRu8nj1lA7Sqnmkj

14th Herman Wold Medal in gold awarded to Dr. Barry M Wise

Dr Barry M. Wise, Eigenvector Research Inc., was awarded the 14th Herman Wold medal in gold “for his pioneering contributions in Process Chemometrics and his extensive, deep commitment to the proliferation of Chemometrics.” This biannual prestigious award is given to an individual who has contributed significantly to the development and proliferation of Chemometrics. The prize ceremony was held on June 18 2019 at the SSC16 conference, Oslo, Norway (https://ssc16.org). The awardee was selected by board of the Chemometrics Division, Swedish Chemical Society

Motivation for Barry M Wise

Dr. Wise, has a PhD in Chemical Engineering from University of Washington, Seattle, USA. has been active in chemometrics since 1985. His research has focused largely on chemometrics in chemical process analysis, monitoring and control. E.g. he demonstrated PCA and PLS for monitoring systems to detect process upsets and failed sensors and introduced the term MSPC (multivariate statistical process control). His scientific contribution with 99 publications (H=33) cited 3700 times is impressive for a non-academic.

To proliferate and cultivate Chemometrics, scientists and engineers must be made aware of the benefits of the methods, have access to the methods and educated on the proper use. Barry has successfully achieved all three goals. Dr. Wise has through Eigenvector Research Inc, using PLS toolbox/Solo taught thousands of students how to apply chemometrics, from basic methods like PCA and PLS to advance non-linear methods like ANNs and SVMs. There are thousands of chemometrics users, from novices to experts, who have been impacted by the efforts of Barry Wise. These people span myriad industries from semiconductor, pharmaceutical, petrochemical, manufacturing, medical devices, agriculture, food and beverage, and automotive areas.

Barry has also received numerous awards and honorary recognitions including Chemometrics award at Eastern Analytical Symposium (EAS, 2001) and Chair of GRC on Statistics and Chemistry and Chemical Engineering (1995), CAC-2002).

Barry has dedicated 30 years to the chemometric community and is a true role model for students and scientists in sharing knowledge and through polite and logical argumentation in scientific discussion.

In conclusion, we find that Barry Wise is a most worthy receiver of the Herman Wold gold medal of 2019.

A list of earlier Herman Wold gold recipients is found below:

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast, 2

2019-05-14, kl. 16:00-18:00, place: 10:an, Kemihuset, Chalmers, Göteborg

Are you doing multivariate data analysis, machine learning or chemometrics? We would like to offer you the second occasion of the seminar series from the Chemometrics section of Kemisamfundet. This time we would like to open the field for time series analysis with one presentation by Robert Zuban from Sartorius Stedim Data Analytics (former Umetrics) and another by Mats Josefson, employing time series analysis for sound from dose inhalers by AstraZeneca. We would like you to register through the Choodle link below to get the right amount of fika. You don’t need to be a member of Kemisamfundet to attend.

Please register using Choodle via this link: https://choodle.portal.chalmers.se/4aAADzviXLTwZXHc

Meet with Multivariate Data Analysis and Chemometrics on the West-Coast

2019-03-19, kl. 16:00-18:00, place: 10:an, Kemihuset, Chalmers, Göteborg

Are you doing multivariate data analysis, machine learning or chemometrics? We would like to offer you a brand-new seminar series from the Chemometrics section of Kemisamfundet. We live in exciting times for data analysis as more data than ever is present both in organized and non-organized ways on the Webb and at work. Wouldn’t it be a good idea to take part of seminars meet other persons interested in these topics. We would like you to register through the Choodle link below to get the right amount of fika. You don’t need to be a member of Kemisamfundet to attend.

Please register using Choodle via this link: https://choodle.portal.chalmers.se/NmcboybRBurDmlDC

Time to nominate for the Herman Wold gold medal of 2019

The 14th Herman Wold gold medal will be presented to a chemometrician who has contributed significantly to the development and proliferation of Chemometrics including its synonyms Machine Learning and Multivariate Data Analysis for data‐driven approaches, with the work done in the spirit of Herman Wold. We encourage you to nominate individuals who you believe have contributed significantly to the field of Chemometrics. Nominations for the medal should be supported by at least one other person knowledgeable in the field. See here for complete information.

Deadline updated: The nominations should reach Herman‐Wold‐Medal‐Nomination@kemisamfundet.se, no later than March 15th 2019.

Decision on the award is made by the Board of the Chemometrics Division.