Spectroscopy Europe Vol. 33 No. 8 (2021)

Spectroscopy since 1975

Vol 33 No 8 November December 2021

A unified mass spectometry source A national data strategy Key Quality Indicators in quality systems Correct samplin

3 Editorial 4 News 19 GlowFlow , a step towards a unified ionisation source for mass spectrometry Rhodri N Owen, S

Vol 33 No 8 November December 2021

Belgian nuclear waste processing is working to ensure that their sampling is truly representative, find out how start

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

of this in 2022, mainly in the flipbook digital edition PDF is limited in what it can achieve, or at least makes it

It was only 12 months ago that we had just started planning the transformation to purely digital publication of Spect

In the Quality Matters column, John Hammond continues his journey through four generations of quality, this time focu

VOL 33 NO 8 (2021)

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SPECTROSCOPYEUROPE 3

Thirty years ago, archaeologists excavated the tomb of an elite 40 50-year-old man from the Sicán culture of Peru, a

upside down at the centre of the chamber The skeletons of two young women were arranged nearby in birthing and midwi

and immunoglobulin G Other proteins, such as ovalbumin, came from egg whites Because the proteins were highly degra

Red paint on gold mask from Peru contains human blood

A red paint sample taken from a 1000-year-old mask excavated from a Sicán tomb in Peru contains human blood and bird

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reliable indicator of the risk of bacteria and viruses than previous testing methods Researchers from UCL Geography,

year, with over a quarter of these in children aged under five For decades, standard approaches to testing water sup

environments and conditions has greatly improved both the evidence base for this method of water quality monitoring a

Use of portable fluorimeter to test the quality of water sampled from a shallow well by co-author Jacintha Nayebare i

Is your chicken out of date We are all careful not to eat food that is out of date , but we also need to avoid thro

VOL 33 NO 8 (2021)

Hyperspectral vs RGB imaging Reproduced from Journal of Spectral Imaging (doi org g3qp)

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bacterial plating, chemical assays or sensory panels) and take place before products reach retailers Many extrinsic

the 2020 21 pandemic In contrast, researchers in this investigation used a novel method that involved creating a vir

spectroscopy at BNL s Center for Functional Nanomaterials (CFN) Wetting properties of the mask materials were quanti

RADIAN ASAP Forensic Analysis Webinar Italian Social Post

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This visual of the mask material testing shows the spray simulation process (top graphic), and implementation of X-ra

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RADIAN ASAP Forensic Analysis Webinar Italian Social Post

that further points toward the protective value of masks against virus exposure The authors say further investigatio

take this approach and systematise it so it can be used by doctors to determine whether immunotherapy will be benefic

proteomics analysis conducted on the samples, pointing to the power of the technique for providing early signs of how

VOL 33 NO 8 (2021)

Credit: Johns Hopkins University

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revealed the atmosphere-dependent relaxation and failure mechanisms of ESDs by in situ Raman spectroscopy, XRD and X-

they are involved In recent years, there has been an increasing interest towards intrinsically disordered proteins (

accurate The method will allow the characterisation of previously unexplored and hard to study biochemical processes

Important processes take place among the subunits of the molecules that make up our cells Defects in these processes

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distorting the results The proper solution can be achieved by measurement of the real equilibrium that should be bas

efficient, more complex and increasingly scalable A team led by Steven Cramer (Rensselaer Polytechnic Institute) hav

This work, published in Langmuir (doi org g58q), Cramer said, could lead to the development of new and improved mater

Research explores the fundamentals of how different molecules interact with various surfaces during the purification

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concentrations This means that the cyanobacteria can be identified before significant quantities of blue-green algae

Apple chips moisture analysis made easy with NIR spectroscopy Dried snack foods such as apple chips are a convenient

The idea is to get school-aged children to include apple chips in their diet We use a cranberry powder coating to m

Green water in the Dnieper river on a hot summer day, blooming algae in the water Clear texture of green algae in water Aerial drone view

Future work to develop this technique would involve creating a large database of spectral fingerprints for all the di

University of Illinois graduate students Ragya Kapoor, Food Science and Human Nutrition, and Amir Malvandi, Agricultu

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New design for SWIR camera Empa researchers Roland Hany, Karen Strassel, Wei-Hsu and Michael Bauer have developed a s

The IR photodetector resembles a sandwich of several layers IR light is absorbed in the organic photodetector (OPD),

light Right now, we re working with dyes that absorb at just under 1000 nm , Hany says But we re already working

further into the IR range If we succeed, our sensor will be able to detect water and moisture much better than it do

2021 ICNIRS Karl Norris Award to Yuki Ozaki The 2021 winner of the Karl Norris Award of the International Council for

last four decades He is a fellow of the Society for Applied Spectroscopy (since 2010), the Royal Society of Chemistr

Professor Yukihiro Ozaki with the Karl Norris Medal, which was presented during the online ICNIRS 2021 Conference

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as biomedical applications, PAT, applications to pharmaceutical engineering, food science and technology, polymers an

she has been using her chemical expertise to preserve cultural heritage and to enrich and improve art historical inte

John van Geuns Fonds foundation This was founded in 1957 in memory of its namesake, who was active in petrochemistry

Katrien Keune Photo: Rijksmuseum, Jordi Huisman

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Roy is a Founder and currently a Director of the Metabolomics Society (2005 2015; 2020 2022) and a Director of the Me

the faculty of Florida State University (FSU) Professor Mann and his faculty colleague, Professor Tom Vickers, contr

found a way to control their spacing both very precisely and rapidly Today, fs pulses are used for researching energ

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Ultrashort solitons superimpose and produce spectral interference patterns: real-time spectroscopy resolves their fas

have been contradicted by numerous observations, but are still used today Our new study now offers a precise explana

Alfred Leitenstorfer from the University of Konstanz, whose research group has been developing fibre lasers as a tool

measurement to determine the intensity of individual signals, addressing this long-standing trade-off Conventional m

TrueMass is developing a commercial charge detection mass spectrometer TrueMass is developing the first commercial ch

Philadelphia, PA The TrueMass technology enables detailed analysis of macromolecules such as viruses CDMS can overc

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and Technology Award in 2016 and was formerly a Waters Scientific Fellow numares and Oxford University sign agreemen

In about 85 % of patients with MS, the disease initially takes a relapsing remitting course Most patients with rela

identified by Oxford researchers, for detecting the transition from RRMS to SPMS This used clinical data acquired fr

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GlowFlow , a step towards a unified ionisation source for mass spectrometry Rhodri N Owen, Steven L Kelly and A

Mass spectrometry is a gold-standard analytical technique and is widely employed over a range of fields, from petroch

Historically, there has been an imperative to address biological chemistry and, therefore, engage with polar chemical

best at atmospheric pressure; in fact it was an important part of the enabling technology of ESI that nascent electro

DOI: 10 1255 sew 2021 a53 2021 The Authors Published under a Creative Commons BY-NC-ND licence

VOL 33 NO 8 (2021)

Mr Rhodri N Owen is an analytical chemist and a final-year PhD candidate at the Institute of Life Sciences (ILS) at

Professor Steven L Kelly is a geneticist and professor of biomedical sciences at the Institute of Life Sciences (ILS

Professor Gareth Brenton is an emeritus professor of mass spectrometry at Swansea University Medical School He is al

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of the metastable helium (Hem) in the discharge, a highly energetic atom which has 19 8 eV of energy, enough to direc

Figure 1 The GlowFlow ionisation source installed on a Waters Xevo G2-S universal source housing The ionisation sou

Figure 2 Illustrations of a cell design for a glow discharge and the GlowFlow method i) A formal discharge cell d

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ImportedPage

desorbs sublimates the sample for analysis using the GlowFlow ionisation source, with the mass spectrometer in full s

Figure 3 Plot of recorded current as at varying electrode distances The electrodes were moved in 5 mm steps from 5

bisphenol S, 1,4-dioxane, dibenzofuran and 2,8-dibromodibenzofuran (Tokyo Chemical Industry UK Ltd, The Oxford Scienc

gaps of 5 15 mm the current remained constant, but at the larger inter-electrode gaps 15 mm there was a noticeable r

Scheme 1 Hydrogen displacement by oxygen as observed in a GlowFlow mass spectrum of hydrocarbon molecules

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Figures-of-merit The sensitivity and reproducibility of the GlowFlow ionisation source was determined using methyl st

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Compound,Formula,Log P,Observed base peak,2nd peak (%),3rd peak (%),1,4-Dioxane,C4H8O2, 0 3,89 M + H ,,,Hexafluoro-2

Table 1 List of significant ions observed in the mass spectra using GlowFlow ionisation source to analyse persistent

Figure 4 A GlowFlow mass spectrum of naphthalene Observed at m z 128 is the M+ ion and at m z 129 the M + H+ ion,

Napthalene 1 g L 1

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Figure 5 Linear regression plot of methyl stearate ion at m z 299 29 at four concentrations from 5 pg L 1 to 40 pg

Conclusion Our ambition was to develop a high-sensitivity multimodal ionisation source that can analyse both atoms an

within many commercial source designs and be switched rapidly between active inactive operation Perhaps the simplici

relating to mass spectrometry (IUPAC Recommendations 2013) , Pure Appl Chem 85(7), 1515 1609 (2013) http: doi org

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11 D I Carroll, I Dzidic, R N Stillwell, M G Horning and E C Horning, Subpicogram detection system for gas pha

14 A G Brenton, R P Morgan and J H Beynon, Unimolecular ion decomposition , Ann Rev Phys Chem 30(1), 51 78 (

17 R N Owen, S L Kelly and A G Brenton, Towards a universal ion source: glow flow mass spectrometry , Int J Ma

Mr Rhodri N Owen is an analytical chemist and a final-year PhD candidate at the Institute of Life Sciences (ILS) at

Professor Steven L Kelly is a geneticist and professor of biomedical sciences at the Institute of Life Sciences (ILS

Professor Gareth Brenton is an emeritus professor of mass spectrometry at Swansea University Medical School He is al

www spectroscopyeurope com

SPECTROSCOPYEUROPE 25

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DOI: 10 1255 sew 2021 a54 2021 The Authors Published under a Creative Commons BY-NC-ND licence

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Figure 2 Identification of the additive chemicals and polymeric species based on observed m z

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TONY DAVIES COLUMN

VOL 33 NO 8 (2021)

A national data strategy Antony N Davies SERC, Sustainable Environment Research Centre, Faculty of Computing, Engin

Continuing our information age mis-information age theme, did you know that the UK has a Department for Digital, Cult

is used responsibly, and that withholding data can negatively impact society It is not only about persuading data g

better coordination, access to and sharing of data of appropriate quality between organisations in the public, privat

DOI: 10 1255 sew 2021 a55 2021 The Author Published under a Creative Commons BY-NC-ND licence

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

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TONY DAVIES COLUMN

VOL 33 NO 8 (2021)

explained below (There is a very short deadline to the end of the next consultation ) Data use in the coronavirus pa

transparency at times extremely frustrating, as I am sure most of you have done as well This may have led to the spo

communication desires Watching people s lips move in a conference call, speaking words I had heard five seconds earl

Figure 1 Cover image of the new book written by Jeremy Farrar and Anjana Ahuja Reproduced with kind permission of P

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TONY DAVIES COLUMN

VOL 33 NO 8 (2021)

an excellent initiative and has received some very good inputs from the original strategy paper that are relevant to

As they point out for the National Data Strategy to be successful, they need to have a clear grasp of the real-world

1) Are you aware of any metrics which currently exist which we could use as indicators for the pillars or opportuniti

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

Figure 2 Flow path of the generic pharmaceutical manufacturing process with the principal sampling locations indicat

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Sampling Column

VOL 33 NO 8 (2021)

Radiological characterisation of nuclear waste—the role of representative sampling Robin Tuerlinckxa and Kim Harry Es

During the last year, Belgian nuclear waste processing has been introduced to the practical application of the Theory

The new material-dependent, three-part process (visual inspection, sorting, representative sampling for analysis) is

which are based on empirical correlations between DTM radionuclides and other, easy-to-measure (ETM) key radionuclide

DOI: 10 1255 sew 2021 a56 2021 The Authors Published under a Creative Commons BY-NC-ND licence

Kim Esbensen, PhD, Dr (hon) has had a career in research and academia for 40 years, and now is an independent researc

Robin Tuerlinckx graduated as a chemical engineer in 2010 at Hasselt University in Belgium with a specialisation in e

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Sampling Column

with the very low concentration limits stipulated in today s WAC for near-surface disposal It is important to recogn

reliable characterisation, taking account of the radionuclides which are of great concern for long-term safety, e g

the reason for initiating collaboration with KHE Consulting In the present pilot project, the aim is to establish pr

Figure 1 Typical gamma spectrometry instrumentation used in radioactive waste characterisation: lab-scale geometry (

In the Belgian waste disposal concept s safety case, the presence of cellulose is of equal importance as the radioac

Worldwide, there is consensus that mobile DTM radionuclides like 129I and 99Tc are key for long-term safety The rel

Another concern is that the current description of radiological content is incomplete or the existing data are, in so

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Sampling Column

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Figure 2 A look into a hands-on hot cell, where manual interventions and handling of radio active contaminated mater

the necessary-and-sufficient guide for design, development and implementation of a reliable, representative sampling

error can arise as a specific sampling process interacts with a heterogeneous material, but most ordinary situations

and sorted out during physical inspection and repackaging of a limited number of legacy 200-L drums to develop a firs

Gamma spectrometry is essentially a non-destructive method allowing screening of gamma radioactivity content Passiv

Non-sampled materials are collected in new 200-L drums which are measured directly by drum-level gamma spectrometry

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Sampling Column

non-destructive measurement technique is nevertheless often associated with significant uncertainties due to the assu

Figure 3 Visual manifestations and typical particle sizes of commonly met with concrete-based materials in nuclear w

anticipated in the full project Drums can contain a broad range of concrete-like materials resulting from operations

Figure 4 Example of comparison of composite sampling methodologies for representative analysis of 137Cs in concrete

sample approach Whereas grab and composite sampling with Q 6 increments distinctly under-performed as evidenced by

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Sampling Column

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installation, which was built in an existing ( 100 m2) intervention cell equipped with a waste shredder for particle

This new methodology is complementary to existing, somehow limited characterisation practices because the representat

CRC Press (2019) https: doi org 10 1201 9781351105934 4 DS3077, Representative Sampling—Horizontal Standard Danis

Figure 5 Pilot installation at Belgoprocess dealing with characterisation of concrete containing radioactive waste m

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Sampling Column

VOL 33 NO 8 (2021)

Kim H Esbensen, PhD, Dr (hon), has been research professor in Geoscience Data Analysis and Sampling at GEUS, the Nat

Robin Tuerlinckx graduated as a chemical engineer in 2010 at Hasselt University in Belgium with a specialisation in e

10 R Tuerlinckx, K Esbensen and T Huys, Representative Sampling and Radiological Characterization of Heterogeneou

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QUALITY MATTERS

VOL 33 NO 8 (2021)

Four Generations of Quality: key Quality Indicators and their impact on the associated environments John P Hammond T

Introduction Having now established two of the principal tracks with respect to the quality systems in use, this arti

Traceability is a key concept in calibration and validation processes and is defined in ISO IEC (International Organi

where the Total Quality Management (TQM) outer framework is governed by either of these system tracks This structure

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Figure 1 VQC shells

VALIDATION User

QUALIFICATION User

CALIBRATION User

John Hammond is an experienced analytical scientist, spectroscopist and technical marketing professional, skilled in

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SPECTROSCOPYEUROPE 39

QUALITY MATTERS

Uncertainty of measurement In metrology, measurement uncertainty is the expression of the statistical dispersion of t

wavelengths of green light produced by a mercury lamp he had developed, a method which was far superior to the metre

(no pun intended) by the analytical environment(s) that I have interacted with to this date, I believe they do provid

VOL 33 NO 8 (2021)

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QUALITY MATTERS

1992 at the request of the National Institute of Justice, the research arm of the US Department of Justice Developed

ISO 17000 series standards can be ISO 9001 Also, history does appear to be repeating itself in the fact that in both

SPECTROSCOPYEUROPE 41

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QUALITY MATTERS

VOL 33 NO 8 (2021)

not be expanded further here However, unsurprisingly, it continues to evolve as discussed below in the 4th Generatio

years Fundamental to this concept are accurate measurement processes, which by definition must contain an associated

In the latest version of ISO IEC 17025 there is introduced the concept (and evaluation of) risk, in the broadest of

John Hammond is an experienced analytical scientist, spectroscopist and technical marketing professional, skilled in

Figure 2 Components of data quality, redrawn and from United States Pharmacopeia (USP) 1058

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VOL 33 NO 8 (2021)

THz Raman Spectroscopy This article introduces THz Raman Spectroscopy as a new analytical tool Optical interrogation

Syngas measurement and process control Synthesis gas (syngas) is a mixture of gases made from a variety of gasificati

$Diffraction grating selection for Raman spectroscopy In a Raman spectrometer, diffraction gratings are used to separa$

time Small changes in composition are detected and can be used for process monitoring and control Hidden Analytical

Energy transfer in a liquid scintillator investigated using time-resolved X-ray excited luminescence spectroscopy Liq

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PRODUCT: SAANA T08 APPLICATIONS: XRF KEY FEATURES: 1 5 mm thick SDD - T08 encapsulated PRODUCT: SAANA SDD APPLICATI

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PRODUCT: FalconX8 APPLICATIONS: High-rate X-ray Spectroscopy n High-rate elemental mapping n Synchrotron beam-line

VOL 33 NO 8 (2021)

Molecular Spectroscopy The next issue s Product Focus is on Molecular Spectroscopy Deadline 28 January 2022 spectrosc

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44 SPECTROSCOPYEUROPE

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Infrared Bruker IconIR nanoscale IR spectroscopy platform Bruker has released the large-sample Dimension IconIR nano

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driver All settings and operating parameters are fully computer controlled via a WindowsTM based control software P

VOL 33 NO 8 (2021)

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PreOmics launches BeatBox for high-throughput tissue homogenisation PreOmics has launched BeatBox, a new sample prepa

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SPECTROSCOPYEUROPE 47

Multi-attribute method workflow Thermo Fisher Scientific have introduced the multi-attribute method (MAM) 2 0 workflo

Enhanced MS data analysis for proteomics research Thermo Fisher Scientific and MSAID have collaborated to combine the

Small molecule workflow software The updated Thermo Scientific Compound Discoverer 3 3 software can detect more compo

Lipid profiling software The updated Thermo Scientific LipidSearch 5 0 software is now compatible with direct-infusio

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Software for automating MALDI mass spectrometry imaging Bruker has introduced the automated setup of MALDI imaging wi

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Liquid analysis with portable NIR trinamiX has introduced a transmission solution for the analysis of organic liquids

Rectangle

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06462_2021 Studio TrinamiX-Produkte 02_2021

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VOL 33 NO 8 (2021)

19 23 June, Valencia, Spain 18th International Conference of the Metabolomics Society https: www metabolomics2022

Conferences 2022 17 22 January, Tucson, United States 2022 Winter Conference on Plasma Spectrochemistry wc2022 chem

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2023 29 January 3 February, Ljubljana, Slovenia 2023 European Winter Conference on Plasma Spectrochemistry http: w

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Gamma-Ray, object Rectangle ,XIA LLC sales xia com www xia com,Imaging, object Rectangle ,ABB Measurement & Analytics

Atomic,Bruker AXS GmbH,info BAXS bruker com www bruker com about-us html,Oxford Instruments NanoScience,nanoscience o

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