Spectroscopy Since 1975

Articles

Letter to the Editor: origins of volume fraction for better calibrations

Antony N. Davies, Howard Mark

Following on from a recent column that reported on work which had shown that weight fractions were often incorrect concentration units to use in quantitative chemometric studies, Howard Mark goes into more detail.

Tony Davies Column  |  Issue 33/1 (2021)

Bill George

Antony N. Davies, Peter McIntyre

Peter McIntyre and Tony Davies remember Bill George, a real Welsh character and educator whose style and charisma influenced many to go on and not only stay in science but to rise to leading positions either in industry or academia.

Tony Davies Column  |  Issue 32/6 (2020)

Weights or measures for better calibration

Antony N. Davies, Henk-Jan van Manen

In quantitative analysis, is it better to weigh materials when making up standard solutions or to use volumetric techniques? Traditionally, the answer has been “volume”, however, things may not be as straightforward as they seem. Henk-Jan and colleagues have conducted a new experiment, using robots for both sample preparation and spectroscopic analysis which may provide a definitive answer. Unfortunately, the answer must wait for publication of their paper, but Tony and Henk-Jan’s history of this question makes interesting reading nevertheless.

Tony Davies Column  |  Issue 32/5 (2020)

When to automate spectroscopic data processing

Gary Sharman, Marcel G. Simons, Antony N. Davies

Whilst automation is not a panacea, it can improve the accuracy of manual tasks as well as freeing up our time for more challenging tasks. The authors explore some particular examples they have come across and lessons learned from them.

Tony Davies Column  |  Issue 32/4 (2020)

COVID-19 #2: Compliant data processing from your home office

Antony N. Davies, Mohan Cashyap

Tony Davies and Mohan Cashyap discuss this topic with help from a number of industry experts. Whilst there are undoubted computing and networking issues for regulated industries in allowing working from home as if the user was in the lab, they are not insurmountable.

Tony Davies Column  |  Issue 32/3 (2020)

Letter to the Editor: Importance of citing full details of spectral library and search program

O. David Sparkman

David is concerned about the “Importance of citing full details of spectral library and search program” in papers. As he points out, “even when the same mass spectrum is searched against two different versions of the NIST/EPA/NIH EI Mass Spectral Library using the same search program, two different compounds can be found as the first Hit”. There are many possible reasons for this, but the version of the spectral library used and the particular search program used make a difference, and should be included in all references.

Article  |  Issue 32/3 (2020)

COVID-19: Lock-down and up-skill

Antony N. Davies, Henk-Jan van Manen

With a significant proportion of our regular readership probably under home lock-down, we were wondering if we could help you at this difficult time by pointing out some useful online resources. So, when we finally come out of this pandemic, you could do so better skilled and more up-to-date than when we went in to it.

Tony Davies Column  |  Issue 32/2 (2020)

Pre-processing spectroscopic data: for good or ill?

Antony N. Davies, Jan Gerretzen, Henk-Jan van Manen

The authors offer many useful points to consider when using pre-processing techniques.

Tony Davies Column  |  Issue 31/6 (2019)

Sampling for spectroscopic analysis: consequences for multivariate calibration

Kim H. Esbensen, Brad Swarbrick

The Sampling Column points out that incorrect sampling is irreversible: no amount of chemometrics or further samples will be able to produce a valid model if the sampling is not representative. This applies in flowing PAT analyses as much as in static.

Sampling Column  |  Issue 31/6 (2019)

Are you taking your Metadata seriously?

Antony N. Davies, Peter Lampen, Robert Lancashire

Tony Davies, Peter Lampen and Robert Lancashire are worried about their metadata, or perhaps the lack of it. With the explosion of data and ways to mine and make use of it, having accurate and appropriate metadata about analytical data sets is vital if they are to be reused efficiently or at all. This is also an area that is being increasingly targeted by regulators, with the US FDA issuing guidance at the end of 2018; others will follow. You have been warned.

Tony Davies Column  |  Issue 31/2 (2019)

Infrared spectroscopy and chemometrics to evaluate paper variability in document dating

Carolina S. Silva, Maria Fernanda Pimentel, José Manuel Amigo, Carmen Garcia-Ruizc, Fernando Ortega-Ojedac

Spectroscopy is widely used in forensics, but the determination of the age of documents was one application I had not considered. With a huge variety of papers and inks available, each with their own ageing profiles, and with such ageing depending on environmental factors, the determination of the age of a document is not straightforward. However, infrared spectroscopy and chemometrics may have the answer.

Article  |  Issue 30/5 (2018)

Are your spectroscopic data FAIR?

Leah McEwen, David Martinsen, Robert Lancashire, Peter Lampen, Antony N. Davies

FAIR, which stands for Findable, Accessible, Interoperable, Reusable, is an essential framework for the future of analytical data. Tony has taken the opportunity of a recent conference in Amsterdam to update readers on FAIR and how it affects spectroscopic data.

Tony Davies Column  |  Issue 30/4 (2018)

What developments do you need to work more efficiently?

Antony N. Davies

Tony Davies continues his quest to find out what you all need to work more efficiently. You will remember that in the last issue, Tony introduced his survey to discover what developments were needed in spectroscopy by readers. Some of the initial responses are explored, and Tony finds that he has opened a “can of worms”.

Tony Davies Column  |  Issue 29/6 (2017)

Simplifying spectroscopic supplementary data collection

Antony N. Davies, David Martinsen, Henry S. Rzepa, Charles Romain, Agustin Barba, Felipe Seoane, Santiago Dominguez, Carlos Cobas

Tony Davies and a number of others consider collecting supplementary spectroscopic data. Like Eurospec, the plan is to use such supplementary data not only to enhance the published paper, but also to aid thorough peer-review by allowing reviewers access to the full data rather than, as Tony puts it, “low-resolution images of data”. I’m sure you will be interested in a look at the future through this column.

Tony Davies Column  |  Issue 29/4 (2017)

Glowing colours of foods: application of fluorescence and chemometrics in food studies

Ewa Sikorska, Igor Khmelinskii

Whilst the major components of food are usually non-fluorescent, many minor food components that affect its nutritive, compositional and technological quality are fluorescent. Given its sensitivity, ease of use and non-destructive nature, this makes it useful in many applications around monitoring food processing and in fundamental food research.

Article  |  Issue 28/6 (2016)

Spectroscopic data handling at petabyte scale

Antony N. Davies, Shane R. Ellis, Benjamin Balluff, Ron M. Heeren

“Spectroscopic data handling at petabyte scale” shows how one institute is dealing with truly huge amounts of data, both in its collection and in its distribution to scientists for interpretation and analysis. At the same time, the institute has been able to incorporate best practice around the FAIR Data Stewardship of scientific information.

Tony Davies Column  |  Issue 28/1 (2016)

Keeping the dream alive

Antony N. Davies, Peter Lampen, Stephen R. Heller, Evan Bolton

Tony Davies, Peter Lampen, Stephen Heller and Evan Bolton report on the future of the spectroscopic data collected as part of the EuroSpec programme. Its long-term preservation is being guaranteed through the PubChem Project of the US National Library of Medicine.

Tony Davies Column  |  Issue 27/3 (2015)

Another one bites the dust

Antony N. Davies, Mohan Cashyap

Tony Davies and Mohan Cashyap are concerned about your NMR data. When an article starts “On 10 October 2014 the impossible happened”, you will want to take note! Following the withdrawal of Agilent from the NMR business, Tony and Mohan consider three solutions to ensuring your NMR data is available now and into the future. If you have an NMR of any make, you will want to read this. Do remember that you can comment on the web version of the article.

Tony Davies Column  |  Issue 27/2 (2015)

Who's ahead in the Cloud?: Part three

Antony N. Davies, Mohan Cashyap

Following on from the two recent articles on how the Cloud may be impacting the availability of scientific software delivery for spectroscopists, this article looks at what the wider commercial spectroscopy software providers have been doing in this area.

Tony Davies Column  |  Issue 27/1 (2015)

The last furlong (6). The finishing line is in sight!

A.M.C. Davies

This is Tony’s last column for Spectroscopy Europe. It is explores an idea that he has been developing for over 30 years, although as Tony points out the story starts around 3500 years ago.

Tony Davies Column  |  Issue 26/6 (2014)

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