ICNIRS Membership

Dear Fellow NIR Spectroscopist, 

With less than two months until the next ICNIRS Conference (NIR-2011) in Cape Town (www.nir2011.org), I would like to invite you to inspect the revamped ICNIRS web site. You can also find detailed information about ICNIRS in the last issue of NIR News(http://icnirs.org/img/page/information/ICNIRS_developments_N22_0218.pdf).

Now that membership of ICNIRS is on an individual basis, and that you will be required to become a member before being eligible to vote at the ICNIRS General Council Meeting in Cape Town,  
PLEASE DO REGISTER NOW AS AN ICNIRS MEMBER : http://icnirs.org/index.php?page=185

You are invited to support the NIR community by paying your registration fee, which is only US$50 for two years. The funds raised will be used for NIR education and to spread the recognition and the use of NIR. (http://icnirs.org/img/page/information/ICNIRS_Teaching_and_Learning_nir_news_N22_0219.pdf).

I trust that you will register and pay on-line the two-year fee, hence becoming an official member of the international NIR community. Thank you in advance for your support and please spread the information to NIR users. 

Best regards,

Pierre Dardenne, ICNIRS Chairman

Exciting, enticing, enjoyable!

I am sorry that there were no posts for a while. However, I think I can blame it on being busy planning an exciting scientific programme; enticing poster sessions and enjoyable social events!

If you haven’t done so yet, visit the NIR 2011 website and take a look at the detailed preliminary programme (http://www.nir2011.org/programme/index.php). For your convenience we also included a ‘at a glance’ programme. Within the next week we will also publish the list of posters, to be presented, on the website.

Confirmed keynote speakers are prof Heinz Siesler and prof Rudolf Kessler, both from Germany. While prof Kessler will take ‘Imaging beyond the diffraction limit’ and discuss prospectives for the NIR, Prof Siesler will give us the latest information on ‘Portable spectrometers for Raman, MIR and NIR’. I am also sure that nobody wants to miss the keynotes by Dr Daniel Thomas from South Africa and Prof Hideo Itozaki from Japan. Dr Thomas will share with us his recent NIR spectroscopy work on fossil antelope bone from South Africa. Prof Itozaki will tell us more about his ‘NIR liquid scanner for detection of explosives at airports’. But this is only the start of a very exciting scientific programme. I am sure that you will find many more interesting talks that you do not want to miss! They will all be there; the well known; the not so well known; also a few new kids on the block. None to be missed though!

Not to forget is that equally exciting research will be presented as poster presentations. The posters will be displayed in the Sponsors’ Exhibition area. This means maximum exposure; the posters can be viewed during the tea/coffee and lunch breaks as well as during the poster sessions scheduled on the programme. The plan currently is that all posters will be displayed for at least two consecutive days.

I have to stress that it was only with the help of the dedicated scientific committee that it was possible to put together this most exciting programme. I again thank the scientific committee for the time they have put into reviewing the abstracts. I know there are quite a few authors who can vouch for the dedication and effort of some of the members of the scientific committee!

I hope that you will find the orals and posters to be presented as exciting as we believe it will be!

Finally, a sincere thank you to all the authors for making this possible!

Till we meet at NIR 2011 in Cape Town – and please remember your formal wear for the banquet!

Marena                                                                                                                                        Chair: NIR 2011 and Scientific committee

Blessings and abstracts

In a few days’ time it will be the first day of 2011! Another important year for the NIR community – NIR 2011 will take place in Cape Town, South Africa! We have already received 150 abstracts! I am looking forward to receiving many  more abstracts by mid-January 2011!

In the mean time  I would like to wish you all a wonderful festive season and all the best for 2011! Looking forward to welcoming you in Cape Town next year!

My very best wishes

Marena (Chair: NIR 2011)

Pre-Conference Course on Instrument networking and WinISI training

Mark Westerhaus

An ever-increasing number of NIR-instruments in the field, operated both by experts and routine operators, sets requirements for network operation to enable efficient monitoring, service and evaluation. The increase in connection bandwidth across many countries of the world gives the opportunity to move away from dial-up based modem solutions to solutions where data can be exchanged practically seamlessly both upstream and downstream, allowing for swift and accuracy response from the network administration.

In the first part of the pre-conference course ‘Instrument networking and WinISI training’ at NIR2011, aspects of instrument network capabilities will be demonstrated in a hands-on fashion using FOSS’ latest network software, Mosaic. The network features will be viewed both from a user’s perspective and a network administrator’s perspective, using recently released FOSS NIR instruments. Problem-based scenarios investigated will include:

• Network assisted instrument installation and setup
• Calibration distribution across different instrument groups
• Instrument result verification and calibration adjustment
• Instrument diagnostic review and troubleshooting

In the second part of the course, WinISI will be used to explore several aspects of

Carl Janson

developing and maintaining NIR calibrations.  Actual datasets will be used to demonstrate the importance of the following:

• Defining your product and knowing you laboratory error
• Deciding which samples should represent your product
• Adding additional variation with a repeatability file
• Using graphics to identify potential problems in your dataset
• Cleaning the dataset to remove obvious mistakes
• Picking the best pretreatment of the spectra
• Finding the best level of model complexity through cross validation and external validation
• Using the best calibration method
• Identifying and eliminating outliers
• Using the Global and Neighbor H statistics with routine analyses
• Monitoring routine analyses to guide model updates and maintain prediction accuracy
• Using product discrimination to confirm product identity

Attendance to the course is free as it will be sponsored by FOSS. Please visit the NIR 2011 website (www.nir2011.org) to register for this course.

Carl Janson, FOSS Analytical, Denmark and Mark Westerhaus, Foss Analytical A/S, United States of America

Want to know more about Aquaphotomics?

Water is a complex system that defines the complexity and functionalities of biological systems^1,2. It has been studied with different tools and methods over the years. Finding an approach for dynamic non-destructive analysis of water hydrogen bonding in biological systems would elucidate the relation between biological functions and the water structure.

The water – light interaction pattern presented as an electromagnetic spectrum of light absorbance could be used as an enormous source of information, both physical and chemical³.Water absorbance bands and overtones, in general, have been identified⁴, but there are still numerous hydrogen absorbance bands related to the water molecular system that need to be identified and further used for understanding of biology.

Aquaphotomics⁴ has been introduced as a new approach to study watermolecular systems in biology³. Aquaphotomics is based on visible-near infrared spectroscopy (VIS – NIRS) and multivariate analysis. It relates water absorbance patterns to respective biofunctionalities and aims to discover new water hydrogen bonds in biological systems under various perturbations . Once this database of water absorbance bands, i.e. water matrix coordinates (WAMACS), or aquaphotome, has been built up, various characteristic water absorbance patterns, i.e. water molecular structures would be discovered and utilized as biological markers. Together with other “omics” sciences, Aquaphotomics would contribute to a more complete understanding of water as a life matrix.

“NIR spectroscopy: a tool for Aquaphotomics” is one of the pre-conference courses to be presented on the 15^th May 2011, before the start of NIR 2011 on Monday 16^th May 2011. Methods for multivariate analysis to be used for water bands identification and examples of bio diagnosis with the respective water absorbance patterns (bio markers) will be presented. The course, to be presented by Roumiana Tsenkova and Aoife Gowen from the Biomeasurement Laboratory, Kobe University, Japan, will include the following:

1. Introduction: Aquaphotomics as dynamic spectroscopy of aqueous and biological systems that describes peculiarities of water

2.  NIRS as a main tool for Aquaphotomics

2.1.  Historical preview

2.2.  Vis-NIR spectroscopy of aqueous systems with water as the common denominator on molecular level

3.  Aquaphotomics: terms and definition

3.1.  Water Matrix Coordinates, WAMACS

3.2.  Water Absorbance Patterns, WAPS

3.3.  Aquaphotome

3.4.  Extended water mirror approach, EWMA

4.  Multivariate methods for water band identification

5.  Aquaphotomics: Hands on experience

 All participants in the course will be given the updated Aquaphotome database with identified water absorbance bands.

Please visit the NIR 2011 website (www.nir2011.org) to register for this course.

References

1. R. Roy, W.A. Tiller, I. Bell and M.R. Hoover, The structure of liquid water; novel insights from materials research; potential relevance to homeopathy, Mat. Res. Innovat. 9(4), 93–124, 2005.

2. R. Tsenkova, Introduction Aquaphotomics: dynamic spectroscopy of aqueous and biological systems describes peculiarities of water, J. Near Infrared Spectrosc. 17 (2009) 303-313.

3. J.L. Finney, The water molecule and its interactions: the interaction between theory, modelling, and experiment, J. Mol. Liquids. 90(1-3), 303–312, 2001.

4. R. Tsenkova, Aquaphotomics: dynamic spectroscopy of aqueous and biological systems describes peculiarities of water, J. Near Infrared Spectrosc. 17, 303–314, 2009.

5. M. Chaplin, Water structure and science:

 http://www.lsbu.ac.uk/water/vibrat.html#d

Roumiana Tsenkova and Aoife Gowen, Biomeasurement Laboratory, Kobe University, Japan

Why is chemometrics so important and useful for NIR data?

The intrinsic nature of NIR spectroscopy data is equal to highly overlapped signals from different chemical features combined with a lot of correlated information. These features and the information can be difficult to extract using classical and often too simple univariate measures. Pattern recognition techniques have been used to handle NIR data for decades. Recently new techniques, more specifically dedicated to NIR data, have seen the light.  

With classic chemometrics methods such as Principal Component Analysis (PCA) and multivariate calibration methods such as Partial Least Squares (PLS) informative multivariate patterns can be extracted from the data. From these patterns relevant chemical information can be interpreted and reported if and only if the model and the model parameters are used in the correct way. Removing outliers from very small data sets, understanding the model (what is included and excluded and why), selecting important wavelength regions, trusting poorly validated data too much, classifying when data are noisy are just a few examples of things that can cause problems for the user of chemometrics.

In this pre-conference course, we will outline the use of different tools within chemometrics and the theory behind it. When to use what will be discussed with respect to NIR data. We will highlight the importance of understanding the different model features, how to use them correctly and how to interpret relevant plots. Along with the introduction we will also demonstrate the possibilities of a few more advanced chemometric algorithms for NIR data including interval PLS regression (iPLS) for improved calibration and PLS Discriminant Analysis (PLS-DA) for classification.

This course will be lead by Thomas Skov and Søren B. Engelsen from the Quality & Technology (Q&T) – Spectroscopy and Chemometrics Group, Department of Food Science, University of Copenhagen (KU-LIFE), Denmark. The Q&T group are well-known worldwide for their expertise in chemometrics and especially its use for spectroscopic data. Thomas have been teaching chemometrics to students and industry over the last 5 years. Søren has authored several papers regarding chemometric techniques for NIR and other spectroscopic data such as pre-processing methods (EISC and EMSC algorithms) and variable selection methods (interval PLS, iPLS).

Please visit the NIR 2011 website for more information on the course and the presenters – go to http://www.nir2011.org/courses/index.php

Course presenters (below): Thomas Skov & Søren B. Engelsen from the Quality & Technology (Q&T) – Spectroscopy and Chemometrics Group, Department of Food Science, University of Copenhagen (KU-LIFE), Denmark.

Thomas Skov

Søren B. Engelsen

Q-Interline Sampling Award 2011

Those of you who are interested in and working with Process Analytical Technologies (PAT) and Process Analytical Chemometrics (PAC) based on NIR spectroscopy, please submit your abstracts!

 Q-Interline will present an award at NIR 2011 to recognise outstanding achievement in PAT and PAC (based on NIR) with due consideration to the Theory of Sampling (TOS). The award is not restricted to research and can be given to an individual or to a group.

The award is worth 3500 euro and can be used for conference attendance or R&D work dependent upon travel. The recipient(s) must present the work, after use of the award, at a subsequent appropriate international conference.

Kim will head the committee who will evaluate the oral and poster presentations at NIR 2011 addressing TOS. The winner of the 2011 Q-Interline Sampling award will be presented at the conference banquet.

For more information on the Q-Interline Sampling Award 2011 please visit the NIR 2011 website  at www.nir2011.org/grants/index.php

We will also present a pre-conference course on 14 May 2011. The focus of the course will be on the critical interaction between representative sampling and how to optimise spectral quality. Kim will start the morning with prerequisites for sampling while Anders will cover the do’s and don’ts of professional spectroscopy. Please visit the NIR 2011 website for more information on the course and the presenters!

Anders Larsen, Director, Q-Interline A/S, Denmark and Kim Esbensen, GEUS, Denmark

Kim Esbensen

Anders Larsen