Spectroscopy Europe Vol. 33 No. 2 (2021)

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Coating systems of historic bowed instruments

Spectroscopy since 1975

Vol 33 No 2 March 2021

3 Editorial 4 News 14 Sweeping Apparatus for Polarisation Enhancement (SWAPE) in benchtop nuclear magnetic resonance

Vol 33 No 2 March 2021

The varnishes that were used by the old violin makers are believed to have contributed to the exquisite sound of thei

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

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The Sampling Column provides some easy-to-understand examples of what sampling errors are, what are the consequences

licences for all articles and columns, which clarifies and simplifies how the authors are happy for their work to be

The first of our two articles describes a clever adaptation to benchtop NMR experiments that allows the collection o

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Parkinson s, provides insight into understanding of how the condition develops, and links lipid dysregulation to alte

Scientists at The University of Manchester have developed a technique which works by analysing compounds found in seb

Game-changing MS-based test to diagnose Parkinson s (and COVID )

Elderly man is holding his hand while drinking water because Parkinson's disease Tremor is most symptom and make a trouble for doing activities such as eat or drink Health care or elderly concept

which are elevated or reduced in people with Parkinson s This allows scientists to distinguish people with Parkinson

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existing technology that is already widely available We are now looking to take our findings forwards to refine the

their GP A DaTscan is regularly used to help specialists confirm the loss of dopamine-producing cells that cause the

conditions, especially in the early stages when progression is gradual and symptoms are more subtle In a recent surv

Scientists from the University of Konstanz and the Free University of Amsterdam, in collaboration with Bruker BioSpin

Credit: Malte Drescher Lab, University of Konstanz

EPR demystifies the Parkinson protein

whether and to what extent the protein binds to and interacts with internal cell components such as membranes As suc

In both methods, the conventional and the advanced, the proteins to be studied are first fitted with so-called spin p

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measurement methods this had previously remained hidden In future studies, Malte Drescher s team plans to build on t

carried out time-dependent measurements and was able to directly observe, based on the change in the measurement sign

binding to the membrane This reduces the mobility of the spin probe, and the binding of the protein can be directly

3D-printed spectrometer: how small can you go Femtosecond direct laser writing as a 3D printing technology has been

tailored and chirped high-frequency grating enables strongly dispersive behaviour The miniature spectrometer feature

whole new size range for direct spectrometers An order of magnitude this small could only be realised by computation

Comparison with an iPhone 5S camera lens The inset (white box) shows a microscope image of the fabricated spectromet

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spatially filtering elements have never been combined in such a small volume to create a complex and monolithic measu

Lockdown inspiration fuels non-linear optics advance Forced to consider new research opportunities due to lockdown re

Carlo Michele Valensise, first author of the study conducted together with Giulio Cerullo and Dario Polli of Politecn

a) Measured normalised intensity profiles at the image plane of the spectrometer for illumination wavelengths ranging

Image courtesy: Dario Polli

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deals with programming agents able to learn to control automated systems The application of DRL on non-linear optics

ICP-MS shows that Gulf War illness was not caused by depleted uranium More than a quarter of a million US, UK and oth

using a highly sensitive method of testing in conjunction with metabolic modelling The research was carried out by P

Image by Amber Clay from Pixabay

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spectroscopy and inductively coupled plasma optical emission spectroscopy (ICP-OES), LIBS has some unique advantages:

The new system uses portable near infrared (NIR) spectroscopy instrumentation capable of analysing large quantities o

Experimental schematic of plasma-grating-induced breakdown spectroscopy: https: doi org 10 1117 1 AP 2 6 065001 Cre

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a procedure that requires surgery, is much easier on both the patient and the physicians Dr Takemura acknowledges t

effectively overcome the drawbacks of ns-LIBS, fs-LIBS and FIBS With GIBS, the signal intensity is enhanced more tha

Laser spectroscopy helps clarify biochemical cycle of greenhouse gas Nitrous oxide (N2O) is considered one of the maj

The machine learning technique developed by Dr Takemura and team could distinguish tumour tissue from healthy tissue

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be used to measure or generate frequencies with extreme precision Researchers from Chalmers University of Technology

The isotopic composition of N2O changes depending on the formation or decay path Nitrogen has two stable isotopes, o

The Chalmers researchers are not the first to demonstrate a microcomb on a chip, but they have developed a method tha

Smartphone users

NIR spectroscopy is coming to your smartphone

trinamiX and Viavi Solutions have announced a joint development agreement to build an near infrared (NIR) spectromete

pushing the envelope on what is technically possible within mobile handsets and other consumer electronics This is a

Kristýna Kantnerová received the METAS Award by the Swiss Chemical Society for her outstanding and timely work in th

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The most interesting advances and applications are the ones that we have not even conceived of yet This will likely

Fluorescence Award HORIBA Scientific has presented Dr Luca Lanzano with the annual Young Fluorescence Investigator Aw

For the technology to be practical and find its use outside the lab, we need to co-integrate additional elements wit

A new kind of microcomb based on two microresonators instead of one It is a coherent, tuneable and reproducible devi

What are frequency combs and microcombs A frequency comb is a special laser where the emission frequencies are evenl

Luca Lanzano with his cheque

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XPS provides important insights for the solar industry Using a new method, physicists from TU Freiberg, in cooperatio

separation With our measurement method, we can carry out a time-resolved, atom-specific analysis This gives us a f

In the FLASH I experimental hall, Albert Einstein Photo: DESY Heiner Müller-Elsner

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Sweeping Apparatus for Polarisation Enhancement (SWAPE) in benchtop nuclear magnetic resonance spectroscopy Javier A

Introduction Analytical chemists often make use of nuclear magnetic resonance (NMR) spectroscopy to identify molecule

recent years, a more accessible technology has started to receive much attention: benchtop NMR (BT-NMR) These compac

relaxation times (T1) characterising the process of recovering the equilibrium state sample magnetisation between sca

DOI: 10 1255 sew 2021 a7 2021 The Authors Published under a Creative Commons BY-NC licence

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Figure 1 A) Schematic drawing of a sample inside a BT spectrometer The active volume (red square) represents a sm

Rectangle

following the sequence shown in Figure 1, and starting again with the region labelled as 1 after the region 8 is

Figure 2 A single scan 1H NMR spectrum of the studied sample with exponentially decaying weighting function (0 2 Hz)

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advantage of having the sample closer to the equilibrium state in the consecutive scans We built a first SWAPE proto

Experimental To demonstrate the potential of the method, we prepared the equimolar (1 mM) mixture of sodium trimethyl

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improve the collection of 2D NMR data as well Conclusions In this short note, we presented the general idea behind t

Although not presented here, increasing the true relaxation delay by a factor of eight with SWAPE helps in obtaining

yield and loss of magnetisation in the consecutive scans, which means that the resulting spectra are rarely quantitat

Figure 3 Accumulative 1H spectra (1600 scans) acquired conventionally (red) and using SWAPE (blue) Panels A and B s

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Dariusz Gołowicz, MSc, graduated with honours from the University of Warsaw (UW) in 2016 in Physical Chemistry Curre

Krzysztof Kazimierczuk got his PhD degree in Chemistry from the University of Warsaw in 2009 His research interests

Javier A Romero was awarded a PhD degree in Physics by the National University of Córdoba (Argentina) in 2018 His d

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Surfing through the coating system of historic bowed instruments: a spectroscopic perspective Giacomo Fiocco,a,b Clau

DOI: 10 1255 sew 2021 a8 2021 The Authors Published under a Creative Commons BY-NC-ND licence

Which materials did the great Cremonese violin makers use to coat their violins Is it possible to determine the secr

half of the 20th century, however, luthiers who aspired to be scientists and scientists with a passion for musical in

violins—and still are in contemporary ones—as surface polishes for conservation, restoration and maintenance 6 Despit

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FT-IR spectroscopy may be necessary to collect chemical information A tentative non-invasive stratigraphic approach—

spectrometer on some spots of the soundboard and backplate selected on the basis of the ultraviolet fluorescence resp

layer of the stratigraphy,4 provided that a micro-sample is detached from the instrument Over the years, other spect

Figure 1 (a) Visible image of the soundboard of the Bracco 1793 small violin The sampling spot is marked by the bla

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the higher counts of calcium and sulphur, can be attributed to the presence of these inorganic phases, acting as fill

1650 cm 1 (nC O, amide I) and a broad band at 1550 cm 1 (combination of nC N and dN H, amide II) were present In add

on layer C (Figure 3c) are instead characterised by bands related to proteinaceous materials—such as animal glue or c

Figure 2 Reflection FT-IR spectra acquired on the varnished (a) and most worn (b) areas of the Bracco 1793 small vio

Figure 3 Reflection SR-FT-IR spectra in pseudo-absorbance (pABS) and after KKT corresponding to layer B (a,b) and C

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11 C Daher, C Paris, A S Le Hô, L Bellot-Gurlet and J P Échard, A joint use of Raman and infrared spectroscopi

of ancient Cremonese violins: OCT, NMR-MOUSE, XRF and reflection FT-IR spectroscopy , Microchem J 155, 104754 (2020

Vaccari and Dr Chiaramaria Stani for their assistance at the SISSI beamline References 1 J Michelman, Violin Varni

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Giacomo Fiocco has been a research fellow at the Arvedi Laboratory of non-Invasive Diagnostics of the University of P

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Michela Albano is a research fellow at the Arvedi Laboratory of Non-Invasive Diagnostics, University of Pavia, and a

Marco Malagodi is Associate Professor of Chemistry for Cultural Heritage at University of Pavia Malagodi is the Scie

Tommaso Rovetta is a conservation scientist and fellow of the University of Pavia in Cremona He specialises in the a

Claudia Invernizzi is a research fellow at the Arvedi Laboratory of Non-Invasive Diagnostics, University of Pavia He

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every violin maker has the ambition to build instruments similar to those produced in the Cremonese workshops in

Patrizia Davit is a research technician at the Chemistry Department of Torino University Her research activities are

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Monica Gulmini serves as a research associate in Analytical Chemistry at the Department of Chemistry (University of T

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TONY DAVIES COLUMN

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DOI: 10 1255 sew 2021 a9 2021 The Authors Published under a Creative Commons BY licence

FAIR enough Robert M Hanson,a Damien Jeannerat,b Mark Archibald,c Ian Bruno,d Stuart Chalk,e Antony N Davies,f Ro

As 2021 arrives with all the promise of beating COVID-19, mixed with the realities of vaccine delays and the threaten

publishing work for science in a digital era Figure 1 1 A PDF version of the report is appropriately free to download

of new experiments and new observations publicly communicated through the published record of science The importance

Figure 1 The ISC Report on Opening the Record of Science

Who is the ISC The International Science Council (ISC) is a non-governmental organisation with a global membership c

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TONY DAVIES COLUMN

3) Rigorous and ongoing peer review is essential to the integrity of the record of science 4) The data observations

The IUPAC FAIRSpec Project Following the Amsterdam workshop, a proposal was submitted to IUPAC for a project to follo

when the environment for which these standards were originally crafted changes radically FAIR is just such a ground-

IUPAC Project Development of a standard for FAIR data management of spectroscopic data The objective of this projec

Figure 2 How reusable are our NMR data in scientific publications

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TONY DAVIES COLUMN

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following sections will show a few examples of how this work is progressing Example of accompanying spectroscopic da

or combinations thereof However, it is not currently possible to limit a search to only records containing spectra—t

well) and the input could be a name of the compound or a 2D structure drawn with JSME This relied on the generation

Figure 3 ChemSpider data example

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TONY DAVIES COLUMN

service php name hmbc-prediction&smiles c1ccccc1CC All predictions: https: www nmrdb org service php name all-predic

*see https: chemapps stolaf edu jmol jsmol correlate htm

Table 1 Path of information exchange starting from a structure and from a name

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Figure 4 From structures to spectra using trans-continental data processing

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TONY DAVIES COLUMN

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chosen so that the resulting synthesis produces a new-to-science molecule Following workup, the student submits the

Making Scholarly Publishing Work for Science in the Digital Era International Science Council, Paris, France (2021)

the simulation of NMR spectra of large spin systems , J Magn Reson 209(2), 123 130 (2011) https: doi org 10 1016

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TONY DAVIES COLUMN

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

Henry Rzepa was trained as an experimental physical organic chemist and then spent three years learning the emerging

Prior to his retirement in 2015, Robert Lancashire was the Professor of Computational Chemistry at the Department of

Bob Hanson is a professor in the Chemistry Department at St Olaf College He is one of the principal developers of Jm

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TONY DAVIES COLUMN

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In nine years at the Royal Society of Chemistry, Mark Archibald has worked on the journal Organic & Biomolecular Chem

Dr Stuart J Chalk is a Professor in the Department of Chemistry at the University of North Florida Although trained

Jeff Lang is Assistant Director for Platform Development at The American Chemical Society Publications Division, wher

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QUALITY MATTERS

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In a purely commercial and decision and or results driven environment such as a manufacturing QA laboratory, the qual

key dates in an appropriate chronological timeline This article introduces a series of specific reviews on associate

Four generations of Quality: into the future John P Hammond Technical and Marketing Manager, Starna Scientific Limit

Introduction Given the events of the last 12 months, if the COVID-19 pandemic has taught us anything, it is that we c

DOI: 10 1255 sew 2021 a10 2021 The Author Published under a Creative Commons BY-NC-ND licence

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QUALITY MATTERS

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Therefore, the non-historical review begins in earnest at the start of the 2nd Generation, and continues to this day

The start date of 1940 was chosen, as significantly in 1941, Beckman announced the introduction of the DU spectrophot

to which the product service was produced correctly Implicit within this statement, is the measurement of quality,

Four Generations of Quality, a chronological timeline

The Beckman DU spectrophotometer Photo courtesy of the Beckman Institute for Advanced Science and Technology at the

Oval

Oval

Oval

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QUALITY MATTERS

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These standards have their own position in the science of Quality, and their exclusion from this article is in no way

was published,1 and in 1999, this publication was reviewed and significantly updated as Standards and Best Practice i

namely ISO IEC 170254 and ISO 170345 and their impact on the associated QA Testing or Calibration Laboratory Also, h

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QUALITY MATTERS

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Science (1999) ISBN: 0-632-05313-5 3 J P Hammond, New certified reference materials for the determination of phot

where possible, very recent new publications and or changes in the discussed areas Thereby, the final section also p

Article 7: Regulatory changes, and their influence on the control software implemented on instrument systems A softwa

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

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Sampling COLUMN

WHAT are sampling errors—and WHAT can we do about them Part 1 Rodolfo J Romañach,a Aidalu Joubert Castroa and Kim H

Introduction: what students in analytical chemistry learn about sampling errors It is very instructive to start with

analysis pathway is known as sampling Sampling is defined in a frequently adopted analytical chemistry book as the

Systematic errors Systematic errors cause the mean of a set of analytical data to differ from the accepted value, cau

DOI: 10 1255 sew 2021 a11 2021 The Authors Published under a Creative Commons BY-NC-ND licence

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Sampling COLUMN

Reactions and reagents are examples of this type of error, i e they may be caused by an incomplete reaction and or s

Gross errors Although not as common as random or systematic errors, gross errors are characterised by being large ,

addressed in a similar fashion as the analytical bias can In fact, the sampling bias cannot be corrected for by any

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Sampling COLUMN

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when sampling in practice When all this was developed into his coherent TOS, the concept of a sampling error (SE) be

(it cannot be estimated, as it changes its magnitude with every attempt to quantify it) Accuracy w r t the original

true unknown content of the sample aS A vocabulary difficulty needs to be mentioned: tradition has established the w

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Sampling COLUMN

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simply, illustrate these definitions and show their effects in practice 3 Many of these are particularly easy to app

Examples of sampling errors in pharma The drying of a pharmaceutical formulation provides an example of committing a

As the drying process starts, the blend is expected to have about 25 % (w w) water content However, a NIR spectrosco

Figure 1 Left: archetypal examples of Increment Delineation Error (IDE) (also known as Incorrect Delineation Error)

Figure 2 A fixed probe location is not necessarily always the right basis for an otherwise well-performing analytica

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Sampling COLUMN

more drug than the bottom part of the tablet Figure 3 provides an illustration of this situation A diffuse reflecta

IDE—but performed by the probe—in combination with heterogeneity even at the smallest scale of interest in pharma, th

models for PAT applications As an example, Raman spectra may be obtained to characterise a mammalian cell culture in

Figure 3 The inability of the diffuse NIR analytical method to penetrate more than, say, 1 mm of a single tablet, co

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Figure 4 Focusing on the chemometric calibration modelling, may unwittingly lead to committing a SME because sample

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Sampling COLUMN

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spatial heterogeneity of the cell culture medium in the overall reactor volume, but it cannot eliminate this entirely

very helpful The TOS is needed even within the analytical realm The NIR method s s also correctly determines the 1

of Analytical Chemistry Nelson Education (2013) 3 K H Esbensen, Introduction to the Theory and Practice of Sampli

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Sampling COLUMN

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Dr Joubert is an Associate Professor of Chemistry at the University of Puerto Rico Mayagüez Campus She joined the

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

Dr Rodolfo Romañach is Professor of Chemistry at the University of Puerto Rico Mayagüez Campus, and site leader for

pharmaceutical blending processes , Comput Chem Eng 124, 109 123 (2019) https: doi org 10 1016 j compchemeng 201

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Remote sensing of vegetation using SWIR cameras on a UAV Forage Mass Monitoring analysis has been traditionally done

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Product Focus on Imaging Spectroscopy

PRODUCT: Spectrograph Solutions from UV to SWIR APPLICATIONS: Raman n Luminescence n Absorption n OES and LIBS n Mi

PRODUCT: Nireos; Hera: Ultra-Sensitive Hyperspectral Camera APPLICATIONS: Fluorescence imaging n Sorting of materia

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PRODUCT: Spectra Databases for Microplastics Analysis with ATR-FTIR and Raman Imaging Solutions APPLICATIONS: Micro

PRODUCT: Gratings for Spectroscopy APPLICATIONS: Spectroscopy n Raman n Fluorescence n Hyperspectral imaging KEY FE

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Atomic Handheld LIBS analyser SciAps have introduced their new generation SciAps Z-901 handheld LIBS analyser Simila

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Mass spec New time-of-flight mass spectrometer The Jeol JMS-T2000GC AccuTOF GC-Alpha is the sixth generation of th

VOL 33 NO 2 (2021)

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Data obtained from ionRocket yields another axis of data (time temperature) beyond that obtained from normal DART-MS

Thermo Scientific Orbitrap Exploris GC MS

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$the same diffraction grating technology used in all other Ibsen spectrometers This ensures that PEBBLE can be manufa$

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Raman analyser from Anton Paar Anton Paar have introduced the Cora 5001 Raman analyser, available in fibre and direct

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and Teflon coated metal parts throughout, providing protection against harsh acidic fumes Multiple safety features a

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A 15 colour touch screen displays all operational parameters and digestion profiles simultaneously Users can watch

UV vis Single frequency 349 nm laser UniKLasers has launched a new ultraviolet (UV) laser, the Duetto 349 This is a

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Conferences 2021 29 March, Online First Italian Metabalomics Network Meeting http: metabonet it 25 28 April, Ovi

5 9 June, Minneapolis, Minnesota, United States 70th ASMS Conference https: www asms org conferences annual-conf

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

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Want To Be Seen Here You can be part of the 2021 Directory from 145 160 190 and reach a global audience of over 2

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object Rectangle ,Viavi Solutions Inc steve saxe viavisolutions com www micronir com,Photonics & Optics, object Rec

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