Spectroscopy Europe February 2021

Dark chocolate chunks isolated

fNIRS shows chocolate is good for the brain Atomic spectrometry traceable measurements Virtual events: experience and

Spectroscopy since 1975

Vol 33 No 1 February 2021

3 Editorial 4 News 11 Traceable measurements by atomic spectrometry Mike Sargent 15 analytica virtual 2020: a new pla

Vol 33 No 1 February 2021

Some good news at last It appears that chocolate is good for the brain Discover your excuses in the News article on

Publisher Ian Michael E-mail: ian impopen com Advertising Sales Ian Michael IM Publications Open, 6 Charlton Mill, Ch

ISSN: 2634-2561

Spectroscopy Europe is published by IM Publications Open LLP, 6 Charlton Mill, Charlton, Chichester, West Sussex PO18

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Spectroscopy Europe is a digital magazine, published eight times a year and available free-of-charge to qualifying in

Organic Matter in Soil by FTIR-ATR

Visit our website (www specac com) to learn more about the many applications of the Golden Gate Diamond ATR If you ha

Soil analysis is routinely undertaken for site contamination assessment, agricultural soil management, and investigat

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It seems ages since I wrote my last Editorial, announcing the change to purely digital publication So much has happe

the Reader Survey Articles and columns, news, and new products were all clearly appreciated Our Top 20 in 2020 offe

It would have been quite easy to just provide a PDF ready to print, but I was keen to keep as many readers happy as p

The levels of maximal oxygenation were more than three times higher in the high-flavanol cocoa versus the low-flavan

flavanol-rich cocoa and another during which they consumed processed cocoa with very low levels of flavanols Neither

The brains of healthy adults recovered faster from a mild vascular challenge and performed better on complex tests if

Dark chocolate chunks isolated

fNIRS shows chocolate is good for the brain

VOL 33 NO 1 (2021)

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The work has been published in Physical Chemistry Chemical Physics (doi org fsg9)

repulsion between the positive charges causes it to straighten out To help speed up the calculations, the team used

Computer simulations improve mass spectrometry A team of researchers lead by Kanazawa University have used a powerful

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A depiction of a charge reduction process which is utilised as a pre-treatment process for mass spectrometry or ion m

An outline of the developed calculation model (continuum-molecular dynamics simulation hybrid method) In this model,

(a) The recombination (collision) rate coefficient of the PEG ion with different numbers of charges This collision r

Quantum-limit-approaching chemical sensing SERS chip University at Buffalo researchers have reported an advancement o

There is a great need for portable and cost-effective chemical sensors in many areas, especially drug abuse , says t

identify, especially if they appeared on different locations of the chip Gan and a team of researchers—featuring mem

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Mass spectrometry to test for bovine mastitis

updated fabrication process is based upon two techniques, atomic layer deposition and self-assembled monolayers, as o

Company News Camo acquired by Aspen Technology Camo Analytics, producer of the Unscrambler chemometrics software, has

Chairman of the board Erik Langaker and CEO Raman Bhatnagar of Camo Analytics

The SERS chip, which also may have uses in food safety monitoring, anti-counterfeiting and other fields where trace c

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We think the chip will have many uses in addition to handheld drug detection devices , says the first author of this

A research project to tackle bovine mastitis and reduce the use of broad-spectrum antibiotics on dairy farms—and so p

microbial infection It is a significant challenge to the dairy farmer and to the industry due to the effect on cow h

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altogether, further helping society s battle against AMR As part of a PhD project at IGFS and the School of Biologic

Broad-spectrum antibiotic treatment is usually started immediately, before microbiology results have been returned by

Mass spec reveals more of the dangers of forest fires

Researchers from Yale University have taken samples of smoke from forest fires from an aeroplane and analysed them of

structural features that were part of these compounds increased significantly as the smoke plume evolved over a perio

Photo by Og Mpango on Unsplash

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the giant Consumer Electronics Show (CES) The device can be worn on the wrist and can provide continuous monitoring

plume This level of detail is an important step toward improving modelling capabilities and our understanding of the

Konica Minolta to acquire Specim Konica Minolta Sensing Europe BV has entered into a definitive agreement to acquire

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Shannon Postma, new MD at Specac

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a device structure that can trap analyte molecules precipitated out of a solution into the hot-spots in a passive (re

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molecules are located in the hot-spots This general approach is also called surface enhanced infrared absorption (SE

Top: schematic of the optical sensor design with trapped molecules Bottom: schematic showing the process of concentr

David Birch honoured for pioneering UK fluorescence lifetime industry HORIBA Scientific has announced that David Birc

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Ion mobility spectrometry to detect cancer from exhaled breath

ion filter and a detector The device also features a UV lamp In the first instance, the VOCs, borne in a carrier ga

At the heart of the ion-mobility spectrometer is a miniaturised FAIMS chip Fraunhofer IPMS

They also want to use it to distinguish between COVID-19 and other respiratory infections It likewise features in th

Dr Jessy Schönfelder with gas-measurement equipment (left) and a reference instrument for gas analysis (right) Fra

Researchers at the Fraunhofer Project Hub for Microelectronic and Optical Systems for Biomedicine MEOS are now develo

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Traceable measurements by atomic spectrometry Mike Sargent Metrology Consultant, Surbiton, UK metrology misar uk;

The concept of traceable measurements is simple and well established 1 Traceability solves the problem of ensuring t

case traceable calibration values will probably not be adequate on their own to achieve consistent results Additiona

the mole which is the base unit for the amount of a chemical substance Until that point the Metre Convention was con

Physical quantity,Name of unit,Abbreviation,Mass,kilogram,kg,Length,metre,m,Time,second,s,Temperature,kelvin,K,Amount

Table 1 The base units of the International System of Units (SI)

DOI: 10 1255 sew 2021 a1 2021 The Author Published under a Creative Commons BY-NC-ND licence

Dr Mike Sargent is an analytical chemist with over 50 years experience of atomic and molecular spectrometry, referenc

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accredited in accordance with ISO 17034 However, it is still prudent to carefully assess the materials For example,

properly validate measurement procedures, estimate uncertainty and ensure full documentation Calibration standards o

available from a wide variety of suppliers However, for much of the 20th Century no attempt was made to apply the co

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Definitions: Wikipedia

kilogram (kg) Defined by setting the Planck constant exactly to 6 62607015 10 34 J s (J kg m2 s 2), given the

metre (m) The distance travelled by light in vacuum in 1 299,792,458 second

second (s) The duration of 9,192,631,770 periods of the radiation corresponding to the transition between the two hyp

kelvin (K) Defined by setting the fixed numerical value of the Boltzmann constant k to 1 380649 10 23 J K 1, (J

mole (mol) The amount of substance of exactly 6 02214076 1023 elementary entities This number is the fixed numeric

ampere (A) The flow of exactly 1 1 602176634 10 19 times the elementary charge e per second Equalling approximat

candela (cd) The luminous intensity, in a given direction, of a source that emits monochromatic radiation of frequenc

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purity but there is a problem Organic compounds close to 100 % pure are rarely available, so an accurate purity asse

taken A routine spectroscopic scan will confirm the absence of other elements even at trace levels If impurities ar

unhelpful, so look for additional information Materials with a very long shelf life, such as those used in metallurg

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chemical measurements , Accred Qual Assur 24, 407 415 (2019) https: doi org 10 1007 s00769-019-01407-6 8 M E d

values for their own products Many of the national institutes also have active research programmes addressing tracea

with the wide use of ICP-MS,11 but it is then essential to compensate for a variation in instrument response between

Dr Mike Sargent is an analytical chemist with over 50 years experience of atomic and molecular spectrometry, referenc

VOL 33 NO 1 (2021)

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DOI: 10 1255 sew 2021 a2 2021 The Author Published under a Creative Commons BY licence

analytica virtual 2020: a new platform in times of contact and travel restrictions Susanne Grödl Exhibition Director

2020 presented us, as a trade fair organiser, with major challenges to which we had to react to meet the demands of o

The concept: online trade fair with virtual booths and supporting programme Together with our partner, Lumitos AG, we

to show more innovations were able to expand their presence over several contiguous booths Replicating the tradition

The entrance to analytica virtual: looks familiar

Susanne Grödl has been Exhibition Director of the laboratory trade fair analytica in Munich since 2005 She also mana

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The Digital Transformation special show presented eight exclusive digitised laboratory workflows in video demonstra

Susanne Grödl has been Exhibition Director of the laboratory trade fair analytica in Munich since 2005 She also mana

users) did not come from Germany After Germany, most visitors came from Switzerland, USA, United Kingdom, Austria an

surprised by the internationality and the number of new contacts for products and webinars Some exhibitors found tha

VOL 33 NO 1 (2021)

A virtual booth

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VOL 33 NO 1 (2021)

have struggled to develop an income stream to sustain the Society s charitable disbursements So, the critical challe

began on 16 March 2020 with the first onset of lockdown in the UK In the following months we all began to grasp the

Events, events a perspective from the British Mass Spectrometry Society Mark A McDowall The British Mass Spectrome

Harold Macmillan (British Prime Minister 1957 1963), when asked to name the most difficult thing about his job, respo

DOI: 10 1255 sew 2021 a3 2021 The Author Published under a Creative Commons BY licence

Dr Mark A McDowall JP Mark is the Meetings Secretary of the British Mass Spectrometry Society and a Trustee of the B

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It is possible that demand for seats my outstrip supply in the second half of 2021 and so ticket prices may be expect

Imagineering a low carbon event culture ca 2031 Project yourself forward a decade to a time where the internal combus

the social imperative will prevail when public health restrictions abate, and so major traditional events will revive

VOL 33 NO 1 (2021)

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VOL 33 NO 1 (2021)

2 The British Mass Spectrometry Society https: www bmss org uk meetings 3 iVent https: www ivent-uk com confer

Dr Mark A McDowall JP Mark is the Meetings Secretary of the British Mass Spectrometry Society and a Trustee of the B

Conferences 2021 15 20 February, Houston, United States 2021 AAFS 73rd Annual Scientific Meeting https: www aafs

1 6 August, Freiberg (Sachsen), Germany Geoanalysis 2021 geoanalysis2021 hzdr de, https: geoanalysis2021 de 6

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TONY DAVIES COLUMN

DOI: 10 1255 sew 2021 a6 2021 The Authors Published under a Creative Commons BY-NC licence

$Letter to the Editor: origins of volume fraction for better calibrations Antony N Daviesa and Howard Markb aSERC, S$ $A couple of columns ago we reported on work which had shown that weight fractions were often incorrect concentration$

about the Mythbusters article and some of the other articles you mention But two are new to me: I had not previous

Mystery non-linear phenomena I did, however, always have a nagging feeling in the back of my mind that some of the

VOL 33 NO 1 (2021)

Tony Davies is a long-standing Spectroscopy Europe column editor and recognised thought leader on standardisation and

OLYMPUS DIGITAL CAMERA

After receiving the PhD degree from New York University, I got my first exposure to NIR when I joined Technicon Instr

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TONY DAVIES COLUMN

similar experiment using water, ethanol and ethanoic acid Those results were never formally published, but did see d

wavelengths eliminating the risk of overfitting So, the experimental design was set, and (also importantly) there

Eliminating all other sources of error pointed to the wrong reference concentration values With experimental errors e

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TONY DAVIES COLUMN

fundamental equations of electromagnetism that describe all the classical (i e , pre-quantum mechanics) properties of

the reference value because the reference standards used the same units as the samples As discussed above, however

The world (and especially the NIR community) does not understand that approach I have had papers rejected because I

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TONY DAVIES COLUMN

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24(19), 3564 (2019) https: doi org 10 3390 molecules24193564 3 Analytical Methods Committee, AMCTB No 56, What ca

After receiving the PhD degree from New York University, I got my first exposure to NIR when I joined Technicon Instr

Tony Davies is a long-standing Spectroscopy Europe column editor and recognised thought leader on standardisation and

OLYMPUS DIGITAL CAMERA

IM Publications (2007) ISBN: 978-1901019056 https: doi org 10 1255 978-1-901019-05-6

10 N R Draper and H Smith, Applied Regression Analysis, 3rd Edn Wiley (1998) ISBN: 978-0471170822

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SPECTROSCOPYEUROPE 23

QUALITY MATTERS

and Extraction or Sample Preparation stage would always be also validated, since recovery from the bio matrix varies

unlike most ISO standards for management systems, assessment of the laboratory is normally carried out by a third par

A new quality challenge Peter Jenks The Jenks Partnership, Salisbury, UK jenkspj gmail com

Every now and then a new analytical challenge appears and, for the most part, the ISO IEC 17000 series of standards a

DOI: 10 1255 sew 2021 a4 2021 The Author Published under a Creative Commons BY-NC-ND licence

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Since graduating from Brunel University London in the mid-1970s, I have been closely involved in the building of Qual

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QUALITY MATTERS

optimisation of tests and more extensive clinical and epidemiological validation, including formal FDA EMEA approval,

and this is the key pivot At 25 thermal cycles, 70 % of the positive results are not really positives in any clini

DNA double helix are physically separated at a high temperature in a process called nucleic acid denaturation In the

VOL 33 NO 1 (2021)

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SPECTROSCOPYEUROPE 25

QUALITY MATTERS

told and trust nothing that has not been third-party verified, if possible, by someone you know and trust I think th

using classical virology methods: in a way this is a demonstration of negative commutability In mid-December 2020 th

Since graduating from Brunel University London in the mid-1970s, I have been closely involved in the building of Qual

VOL 33 NO 1 (2021)

2 H Y Cai, J L Caswell and J F Prescott, Nonculture molecular techniques for diagnosis of bacterial disease in a

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Sampling COLUMN

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Quality Management: the heart of the Quality Assurance Quality Control process Oscar Dominguez Global Principal Geos

Mining: where everything is BIG In the mining sector, decisions and investments in exploration, infrastructure constr

as Dominique Francois-Bongarcon and Francis Pitard, among others, to promote, convince, quantify and demonstrate to e

the results graphically Statistical values normally include, for example, relative differences, absolute differences

DOI: 10 1255 sew 2021 a5 2021 The Author Published under a Creative Commons BY-NC-ND licence

Geologist, Master of Business Administration (MBA), and Geo-Mining-Metallurgical Diploma, with 20 years of internati

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Sampling COLUMN

performance deviation and thus proactively rectify the source of deviation Sometimes, there is confusion among those

among auditors, that if individual data points fall within predetermined acceptance limits, they are then necessarily

a basis for operational and investment decisions A similar situation is that tabular statistical summaries are enoug

Figure 1 The mining value chain Rectangles indicates where samples (and their analytical results) are used to suppo

Figure 2 Schematic diagram showing a generalised process and appropriate quality requirements for samples collected

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Sampling COLUMN

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maximise sample recovery and representativity A typical example for a reverse circulation (RC) drilling campaign wou

within accepted thresholds (Relative Difference 20 %) A conversation with the drill crew and drilling company supe

Sample preparation Following the same criteria as for Sampling above, the JORC Table 1 benchmark requires evidence th

Figure 3 Comparing actual sample weights to a theoretical ideal drilling recovery

Figure 4 Duplicate field sample production directly at RC drilling site is considered a satisfactory sampling qualit

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Sampling COLUMN

improved practice be designed and implemented Again, time grade-related trends are key Figure 8 shows an example wh

duplicate sample The action here will be to talk to the drilling company (if these are field duplicates); or with th

Chemical determination Certified Reference Materials (CRMs) are extensively used to monitor laboratory performance, a

Figure 7 Examples of how duplicate samples performance are presented in QA QC reports (A) and (B) show different ty

Figure 5 RC field duplicates performance: scatter plot comparison of duplicate sample weight

Figure 6 Example of monitoring sample weight on duplicate samples Quality Assurance (QA): collect sample weight on

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Sampling COLUMN

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Figure 9 CRM performance showing results performing mostly within three expected standard deviations A) Global aver

Figure 8 Examples of trend analysis performed on a time and grade basis for duplicate samples (applicable for field,

and to generate an action plan and apply lessons learned to avoid repetitive issues Often statistical analyses consi

to inaccurate conclusions that assume a process is well controlled on average , or fit for purpose QM applies a d

time-averages, and keeping an appropriate business focus with the aim to ensure consistent and defensible results, su

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Sampling COLUMN

Figure 9 demonstrates the differences between an approach reliant on averages vs QM applied to CRM results (QA CRMs

Geologist, Master of Business Administration (MBA), and Geo-Mining-Metallurgical Diploma, with 20 years of internati

will reduce resource and operational risks, and allow business decisions based on representative and quantified-quali

ensure that performance of future technologies are robust—otherwise the old adage still rules: Garbage In Garbage Out

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Analysis of hand sanitiser products using 1064 nm handheld Raman Rigaku Analytical Devices has published a new appli

potential as a tool in identifying microplastics in marine environments Commonly employed techniques for studying mi

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Product Focus on Infrared Spectroscopy

PRODUCT: RedSparrow Ultra-compact 950 1700 nm MEMS Grating-collimator Microspectrometers APPLICATIONS: Handheld & p

PRODUCT: Handheld Raman Spectrometer BRAVO APPLICATIONS: Pharma n Materials identification n Incoming goods control K

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PRODUCT: Imec snapshot SWIR Hyperspectral Imaging Camera APPLICATIONS: Optical sorting in machine vision n Security &

PRODUCT: Diamond Compression Cell APPLICATIONS: Transmission analysis of micro solid samples n Excellent for analysin

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Imaging Spectroscopy The next issue s Product Focus is on Imaging Spectroscopy Deadline 8 March spectroscopyeurope

PRODUCT: MicroNIR PAT-W Wireless Process NIR Spectrometer APPLICATIONS: Pharmaceutical manufacturing n Tumble blendin

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Atomic New SPECTROGREEN TI ICP-OES analyser SPECTRO Analytical Instruments has introduced the latest version of its S

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Imaging Raptor Photonics Ninox 640 SU camera Quantum Design UK and Ireland have announced that Raptor Photonics has l

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The integrated HiPace drive electronics offer a variety of communication interfaces, including ProfiNet and EtherCat

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