Vol. 15 No. 3 July/September 2019

SPECTROSCOPY asia The essential magazine for spectroscopists in the Asia/Pacific region Global Hg pollution from artisanal gold mining Soil organic matter using vis-NIR spectroscopy Are omics the death of Good Sampling Practice? Vol. 15 No. 3 July/September 2019 ISSN 1743-5277

SPECTROSCOPY asia The essential magazine for spectroscopists in the Asia/Pacific region Global Hg pollution from artisanal gold mining Soil organic matter using vis-NIR spectroscopy CONTENTS Are omics the death of Good Sampling Practice? 3 Editorial 4 News Karl Norris: Father of NIR spectroscopy; First MS images recorded using MAIV; Terahertz QCL without cryogenic cooling

Soil organic matter can be determined Reducing global mercury pollution using visible-near infrared spectroscopy and 6 machine learning, providing a green method- from small-scale artisanal gold mining ology for the analysis. Find out more in the article starting on page 11. Peter W.U. Appel and Kim H. Esbensen

11 Determination of soil organic Publisher matter using visible-near infrared Ian Michael ([email protected]) ­spectroscopy and machine learning Felipe Bachion de Santana, Sandro Keiichi Otani, André Marcelo de Souza and Advertising Sales Ronei Jesus Poppi UK and Ireland Ian Michael Spectroscopy Asia, 6 Charlton Mill, Charlton, Chichester, West Sussex PO18 0HY, 15 Tony Davies Column: Are omics United Kingdom. Tel: +44-1243-811334, Fax: +44-1243-811711, the death of Good Sampling Practice? E-mail: [email protected] Antony N. Davies and Roy Goodacre Americas Joe Tomaszewski John Wiley & Sons Inc. 18 Sampling Column: Passing a Tel: +1-908-514-0776 E: [email protected] ­milestone: the successful WCSB9 Lili Jiang and Kim H. Esbensen Europe and the Rest of World Vanessa Winde Wiley-VCH Verlag GmbH & Co. KGaA, 22 Products at ASMS 2019 Boschstraße 12, 69469 Weinheim, Germany Ian Michael Tel: +49 6201 606 721 E-mail: [email protected] New Products Circulation 27 Spectroscopy Asia Subscriptions, IM Publications, 6 Charlton Mill, Charlton, Chichester, West Sussex PO18 0HY UK. 29 Diary E-mail: [email protected]

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2 SPECTROSCOPYASIA VOL. 15 NO. 3 (2019) EDITORIAL

I am sure that all of you are well aware alone is estimated to be 3000 tons— will be key to this. Current methodolo- of the multiple threats to the Earth, and 37 % of global mercury pollution! Whilst gies are time-consuming and expensive, its population (human and other), from this causes local pollution, much of but visible-near infrared spectroscopy our activities. Pollution, climate change, the mercury ends up being distributed has the potential to replace them. Sound deforestation; the list goes on and. around the world as droplets in “mercury familiar? When Kim Esbensen (Spectroscopy Asia flour”. This enters the water supply and In the Tony Davies Column, “Are omics Sampling Column Editor and Editor of hence the food chain of us and other the death of Good Sampling Practice?”, TOS Forum) sent me an article for prep- animals. Amongst all the bad news, there Tony Davies and Roy Goodacre raise aration for TOS Forum, I was horrified by is a glint of good news. Chemistry can some issues around the reliance just on what it reported. I and Kim are keen to come to the rescue and can help recover vast quantities of data collection in omics share it as widely as possible. The result the mercury left behind by the process, experiments. As they put it, should we is an abridged version of the article “in and, because gold itself is a by-product, “just keep throwing the mass spectra, press” in TOS Forum. The full version the process could be self-funding. nuclear magnetic resonance data sets is freely available for those who to dig In our second article, “Determination and our ion mobility fingerprints onto a deeper and is referenced in the article. of soil organic matter using visible-near big pile for the statisticians to fight over?”. There are now a huge number of infrared spectroscopy and machine learn- We have two reports from meetings. small-scale gold miners who scratch a ing”, Felipe Bachion de Santana, Sandro The Sampling Column reports from the living (literally) from poor-quality gold Keiichi Otani, André Marcelo de Souza 9th World Conference on Sampling and deposits. One essential step in the and Ronei Jesus Poppi describe work Blending held recently in Beijing and we process to produce the end product, they are doing to develop a green meth- have a round-up of new mass spectrom- pure gold, uses mercury to capture the odology to determine soil organic matter. etry products announced at the annual gold mixed in with rock and other miner- If the World’s population is to be fed in American Society for Mass Spectrometry als. The quantity of mercury released the future, improvements to agricultural conference in Atlanta. annually by small-scale gold miners productivity are required and soil fertility We’re on your wavelength

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Karl Norris: Father of in tissue imaging and profiling experi- NIR spectroscopy ments as it facilitates their identification We are sad to announce that Karl Norris by tandem mass spectrometry. passed away peacefully on 17 July 2019 Professor Malcolm Clench and his at the age of 98. Karl is rightly known group at Sheffield Hallam University as the “father of near infrared spectros- have recorded the first mass spectrom- copy”. He invented the technique while etry images using MAIV mass spectrom- working at the USDA Instrumentation etry, and the results are published in Research Laboratory, Beltsville, USA. JSI—Journal of Spectral Imaging (doi: He had a deep understanding not only 10.1255/jsi.2019.a12). They modified of the instrumentation but also of the the mass spectrometer’s sampling cone relation of spectra and chemistry. With and optimised instrumental parameters his home-coded software, he regu - to enable an area of ~5.3 mm diame- larly won the chemometrics “Shootout” ter to be sampled. Imaging of a horizon- at the International Diffuse Reflectance tal section of a rat brain recorded lipids’ Conference in Chambersburg, PA, until signals at good sensitivity and selected he graciously stood down and let others ion signals could be overlaid to produce have a chance! spatial information. The whole of the NIR spectroscopy Further work is under way to investi- community as well as the billions who gate improvements to the sampling area benefit from its applications owe so Karl Norris at Beltsville with the Cary 14 in that can be obtained. It remains to be much to Karl. the background, photographed in 1982. seen whether the selectivity in sampling area obtainable in MAIV mass spectrom- etry experiments will make it a viable First MS images and at ambient temperature, gas-phase technique for imaging. However, the data recorded using MAIV analyte ions were observed. Mass spec- acquired so far suggest that there may The MAIV (matrix-assisted ionisation tra recorded under these conditions be a role for MAIV in mass spectrometry in vacuum) mass spectrometry tech - contained multiply charged ions and imaging. nique was developed by Professor were very similar to those produced by Sarah Trimpin and her group in 2012. electrospray ionisation. One significant Terahertz QCL without They observed that as 3-nitrobenzoni- advantage of the MAIV technique is that cryogenic cooling trile (3-NBN), a solid-state crystal matrix, it generates multiply charged ions from Terahertz (THz) radiation opens up sublimed under an intermediate vacuum peptides and proteins. This is of interest intriguing prospects for non-invasive imaging and non-destructive quality control, among other applications. But whereas there is no shortage in ideas for potential uses, their implementation is hampered by a lack of practical tech- nologies for generating and detecting THz radiation. Lorenzo Bosco, Martin Franckié and colleagues from the group of Jérôme Faist at the Department of Physics have reported the creation of a THz quan - tum cascade laser (QCL) that operates at a temperature of 210 K (–63 °C). That is the highest operational temperature achieved so far for this type of device and one where no cryogenic coolants are needed. QCLs operate according to a funda - mentally different concept from other seimiconductor lasers. In short, they are built around repeated stacks of precisely engineered semiconductor MAIV-MS lipid profiles (a and b) from a rat brain section. (c) Initial images of a horizontal section structures (see the figure, panel c), of rat brain as a bi-colour overlay of m/z 611 and m/z 798.4. which are designed such that suita -

4 SPECTROSCOPYASIA www.spectroscopyasia.com NEWS

Thermoelectrically cooled THz quantum cascade laser. a) The thermoelectrically cooled laser box Certified with the laser mounted on top of a Peltier element (white square), allowing operation between 195 K and 210.5 K with the laser emitting vertically through the window in the top lid. b) The laser Reference Materials chip as mounted in the laser box, contacted with thin gold wires bonded on top of several laser UV/VIS/NIR/MIDIR ridges. c) Schematic of one laser ridge; the horizontal lines show the quantum-well structure formed by layered semiconductors. The ridge (150 µm wide) is sandwiched between thin layers from the of copper. d) Conduction band edge (white lines) tilted by the applied operation bias, with the electron density resolved in energy shown in colour. The electrical bias drives electrons through World Leader the non-radiative transitions indicated by the dashed arrow. This pumps the state in the thin well, which becomes more populated than the state in the wider well indicated by the green arrow, allowing for net stimulated emission of terahertz photons. Credit: ETH Zurich/D-PHYS, Faist group. The Widest Range:

Deep UV to Infra-red ble electronic transitions take place in Bosco, Franckié and their co-workers Fluorescence them (panel d). designed their QCL stacks to use the Widespread use of QCLs for THz radia- simplest unit structure possible, based on Microvolume and Microplate tion has been hindered by the require- two quantum wells per period (see the Custom and OEM ment for cryogenic coolants—typically figure, panel d). This approach has been liquid helium—which adds substan - known to be a route to higher tempera- ISO 17034 and ISO/IEC 17025 Accredited tial complexity and cost, and makes tures of operation, but at the same time Lifetime Guarantee devices large and less mobile. Progress this two-well design is also extremely towards operation of THz QCLs at higher sensitive to the smallest changes in the Fast Re-calibration Service temperatures got essentially stuck seven geometry of the semiconductor struc- years ago, when operation of devices at tures. Optimising performance relative to around 200 K (–73 °C) was achieved. one parameter can lead to degradation Writing in Applied Physics Letters (doi: relative to another. With systematic exper- 10.1063/1.5110305), the ETH team imental optimisation not being a viable present a thermoelectrically cooled THz option, they had to rely on numerical QCL, operating at temperatures of up modelling. This is the second area where to 210 K. Moreover, the laser light emit- the group has made substantial progress. ted was strong enough that it could The first demonstration of a THz QCL Starna Scientific Ltd be measured with a room-tempera - operating without cryogenic cooling www.starna.com ture detector. This means that entire constitutes an important step towards fill- +44 (0) 20 8501 5550 setup worked without cryogenic cooling, ing the “THz gap”, which has long existed [email protected] further strengthening the potential of the between the mature technologies for approach for practical applications. microwave and infrared radiation. www.spectroscopyasia.com SPECTROSCOPYASIA 5 VOL. 15 NO. 3 (2019) ARTICLE

Reducing global mercury pollution from small-scale artisanal gold mining

Peter W.U. Appela and Kim H. Esbensenb aSenior research scientist, www.Appelglobal.org. E-mail: [email protected] bConsultant, independent researcher, Dr (h.c.), www.kheconsult.com. E-mail: [email protected]

Introduction Central and South America who, in order result in higher yields. The outcome is a Mercury pollution is rapidly becoming a to provide a livelihood, resort to gold mineral concentrate comprising a vari- very serious problem for life on Planet mining using primitive equipment and ety of heavy minerals including gold. The Earth.1 Through organisations such as the low-tech approaches. The final step in next step is to separate gold from the United Nations Environment Programme the gold extraction process relies on other heavy minerals. This is more often (UNEP), the World community has mercury to capture the numerous small than not done by adding mercury to become acutely aware of the dramatic gold grains in pulverised hard rock or the concentrate (Figure 1). Mercury has increase of global mercury pollution. The river sediments. Carried out for hundreds the capacity to amalgamate elements treaty designed to protect human health of years, this type of local gold mining such as gold, silver and copper into an and nature, the “Minamata Convention”, has in the past caused only relatively alloy. The key next step is to burn off has been signed by the majority of world minor mercury pollution, and usually the amalgam so that mercury evapo - countries. Signatory countries are obliged only local. However, the dramatic popu- rates and gold is left behind (Figure 2). to start initiatives to reduce and, prefer- lation increase during the last century This simple process does not require ably, even stop mercury use. Small-scale has caused a massive increase of this much investment in equipment, but is gold mining accounts for 37 % of global pollution. While we cannot easily provide extremely toxic. The waste tailings are mercury pollution. Millions of poor people immediate alternative sources of income simply dumped. This procedure is used have to resort to this type of mining as for millions of small-scale gold miners, by millions of artisanal miners. the only way of sustaining their families.2 we can influence the prevalent way of Besides the very serious atmospheric A large part of the mercury used in the thinking about how to extract gold in an mercury pollution, from the point of view final step of gold extraction ends up as equally efficient, mercury-free approach of the extraction technology itself, there mm-sized droplets in dumps (tailings) and, furthermore, simultaneously be is also a serious disadvantage in the from which mercury slowly evaporates able to show an avenue to clean up form of the mercury flour, a product of to the atmosphere. These droplets make the hundreds of thousands of heavily the mixing. up what is referred to as “mercury flour”, polluted mining dumps that litter Planet which is a major contributor to global Earth. Mercury flour mercury pollution. The flour also contains Gold occurs in mineralised hard rock During milling and hand mixing, part large amounts of gold—and herein lies an as µm- to mm-sized grains, either as pure of the mercury is transformed into opportunity. This article describes a road grains, but more often enclosed in other mm-sized droplets referred to as map to clean up mercury from tailings minerals, and as free gold in river sedi- “mercury flour” (Figure 3). This can float with both environmental and economic ments. Small-scale gold mining is carried on water because the individual drop- benefits. The gold in the mercury flour, out from pits, shafts or tunnels. The ore lets are very small. Many of the droplets when recovered, will cover most, if not all is crushed and further milled down to may float close together but they never of the cleaning-up costs and may even mm-sized powder in order to liberate coalesce, neither do they coalesce when provide a handsome profit. Possible ways the gold grains from their host miner- dispersed in milled gold ore. Mercury of safe long-time storage of the recovered als. The next step is to concentrate the flour disperses into the environment and mercury are also outlined. heavy minerals, among these, gold. The so is lost to the miners. The remaining gravitational methods used vary greatly flour is scattered in the tailings and is, Small-scale gold mining from simple to complex. The former, likewise, unattainable to the miners. Global mercury pollution affects millions such as panning, are the most common, Mercury flour is one of the main of poor people in Southeast Asia, Africa, but more complex methods generally contributors to a rapid growing global

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Figure 3. Mercury flour (droplets) in a spoonful of tailings (Philippines). Reproduced from Reference 7 with permis- sion.

Capturing mercury flour At first sight, it would seem an insur - mountable task to recover the immense Figure 1. Hand-mixing mercury with milled gold ore (Tanzania). Reproduced from Reference 7 number of very fine droplets scattered with permission. throughout all the innumerable local artisanal tailings from small-scale gold mining, on several continents. There is a way, however …. The first attempt at this was carried out in 1894 by the Australian Government during the major gold rush in Western Australia. 3 The Australians termed the new facili- ties “State Batteries”, but they apparently soon went out of use. The next attempt was in 2011 where a research group supported by the Benguet Federation of small-scale miners in the Philippines, the Sumitomo Foundation (Japan) and the Geological Survey of Denmark and Greenland (Denmark) improved the working processes inherent in the State Batteries.4 The resultant facility is now known under the name “Peter Plates”, a name coined by the Benguet Federation Figure 2. Gold has been concentrated and smelted to a small bead. Reproduced from of small-scale gold miners. Reference 7 with permission. “Peter Plates” “Peter Plates” consist of a number of mercury pollution crisis. It constitutes chain. The mercury is thus not only a copper plates stacked at an inclined one of the most severe threats to the health risk in the countries where it origi- angle, one plate on top of the next in a environment and to the health of us all nates, but it very quickly creates a global continuous flow train (Figure 4). Before on Planet Earth. Mercury flour in the tail- problem. use, the plates are thoroughly cleaned ings gradually evaporates. Through wind, Mercury flour also contains large with nitric acid, after which they are the vapour is actually incrementally amounts of gold, which, if realised, treated with metallic mercury, which spread all over Planet Earth. Rain brings has such a high value that this could forms a thin coating of copper amalgam. the atmospheric mercury to the surface provide quite a substantial lift to the Tailings with mercury flour are slowly of the Earth where it enters the drain - miners’ livelihood. Reaping this gold flushed down the plates. On contact with age system. In the rivers and in the soil amounts to a win–win achievement , the copper amalgam, the flour sticks to metallic mercury is changed into meth- but the awareness of this option is not the plate and is so captured. If the first ylated mercury, which enters the food widely known. plate does not retain all droplets, subse- www.spectroscopyasia.com SPECTROSCOPYASIA 7 VOL. 15 NO. 3 (2019) ARTICLE

Figure 4. Prototype of “Peter Plates” in action (Philippines). Tailing slurry from the tub is passed over the plates in succession. Reproduced from Reference 7 with permis- Figure 5. Mercury Recovery Plant (MRP) being loaded with tailings (Nicaragua). Reproduced sion. from Reference 7 with permission. quent plates come into play in a classic cascade process. When the plates are at from the two first cyclones are directed Sampling—a critical capacity, the amalgam is scraped off and into a centrifuge, and the concentrate success factor the process can easily be repeated. here from is finally directed into the last In order to benchmark the combined After processing, the amalgam is cyclone. One MRP unit has a capacity of MRP–Peter Plates process, it is essen- heated and the vapour captured in 15–20 tons per hour. Based on this, each tial to get a reliable assessment of the a cold trap. Testing carried out in the plant produces a concentrate in the order overall mercury and gold content before Philippines in 2010 and 2011 proved of 10–20 kg heavy minerals per hour, processing. The specific sampling issues that this method can extract up to 60 % including mercury and gold. The combi- involved are far from standard. How does mercury from tailings.4 Although this is nation of MRP and Peter Plates increases one obtain a reliable figure for mercury promising by itself, reflecting a capacity efficiency significantly; the latter hooked and gold content in a typical, say, 10-ton of about 100 kg tailings processed per on the MRP outlet extracts mercury tailings stock, in which both elements are hour, when considering the millions of flour and gold from the heavy mineral very irregularly distributed? In fact, the tons of polluted dumps that today wait concentrate as shown in Figure 6. average tailing concentration is at the to be cleaned, a long-term viable solu- The capacity of the combined MRP ultimate low end of trace levels for both tion still would appear far away. and Peter Plates can extract auriferous elements. Due to the resulting extreme Thus, the efficiency of “Peter Plates” mercury from 20 tons per hour, 24/7.5 heterogeneity, there are fewer more to capture mercury is promising, but A rough estimate of the total tonnage challenging sampling scenarios, when their capacity is currently not at a level of current tailings produced per day will almost all levels of sampling technology to make a significant quantitative contri- require in the order of 5000 processing and equipment are absent. “Barefoot bution to the clean-up that is needed in plants to travel Africa, South and Central sampling” was what was needed,6 but order to reduce the many tons of tailings America and Southeast Asia to just to with the exact same stringent objec- in existence already. keep up with the daily production! It tive—obtaining a reliable estimate of the In 2013, the Californian company Oro will thus require many more process- concentration levels. Industries invented a Mercury Recovery ing stations if the target is to clean the Under such difficult field conditions, Plant (MRP; Figure 5). It is a large mobile tailings produced previously. However, the best way to achieve this sampling machine on wheels, towable by truck the thrust of the present communica- goal is by so-called incremental compos- and thus suitable for reaching tailing tion is that the necessary dual-purpose ite sampling, a technique developed at dumps spread across large geographi- technology is now at hand, and that research institutes and private companies cal areas. It processes heavy mineral the clean-up rate can in fact be tack - over many years. The specific approach concentrates through a series of cyclones led—technologically it is simply a matter used during the phases of this project with the concentrate from each cyclone of scaling-by-numbers of the combined was stringently crafted to comply 100 % directed on to the next. The concentrates MRP–Peter Plates units. with the demands of the Theory of

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subsequently carried out in a commercial laboratory. The full “from-lot-to-aliquot” sampling pathway is described in full detail by Esbensen and Appel.6

Fate of recovered mercury When the combined MRP–Peter Plates system goes into production across three continents, the amount of mercury recov- ered will reach many tons per year. This raises the important question about the destiny of this mercury. Fortunately, there are several research groups currently working on this problem, which is not only relevant to gold mine tailings but also to cleaning up other sites with large mercury spills. Two of these are: i) Nomura Kohsan Co. of Japan (www.nkcl.jp) which has constructed a solidification system which provides safe, long-term storage of mercury. The company has expressed interest in constructing a portable processing plant that can follow the MRP–Peter Figure 6. Mercury Recovery Plant (MRP) hooked up with Peter Plates (Nicaragua). Reproduced Plates activities. from Reference 7 with permission. ii) Batrec Group in Switzerland (www.batrec.ch) has to date solidi- fied more than 600 tons of metallic Sampling (TOS). In initial tests, the critical and 8). After these documented repre- mercury into the naturally occurring primary sampling procedure comprised sentative samples were collected, they cinnabar (HgS). The cinnabar is ~2000 increments (each ~100 g) from were subsequently further mass-reduced stored in German salt mines. each test tailing (ranging from 4 ton to both in the field (Nicaragua) as well as in 21 ton in weight), which, when aggre - the laboratory (GEUS, Denmark), in order Conclusions gated, resulted in primary composite to arrive at reasonably sized aliquots for Initial studies have shown that the samples of the order of 200 kg (Figures 7 analysis for mercury and gold, which was combination of MRP–Peter Plates is able to recover substantial amounts of mercury from the numerous tailings from small-scale gold mining that litter Southeast Asia, Africa, Central and South America. It is clear that local adjust - ments will be needed in order to be able to characterise local tailing compo- sitions more comprehensibly to be able to compensate for differences in mineral composition of the tailings from one area to the next, especially regard- ing the degree of liberation of the most prominent amounts of gold. It would be highly advantageous to be able to use fast “barefoot” mineralogical assess- ment methods to assess gold particle liberation, i.e. allowing artisanal miners Figure 7. Halfway through the intensive task of moving a complete original lot one shovel at the definite information as to whether the time, taking great care to extract an increment from each, as detailed in Figure 8. Reproduced tailing gold has been sufficiently crushed from Reference 6 with permission. to allow complete liberation. While the www.spectroscopyasia.com SPECTROSCOPYASIA 9 VOL. 15 NO. 3 (2019) ARTICLE

some R&D endeavours to be targeted on decidedly non-profit areas. This article is an abridged version of one to appear later in the year in TOS Forum,7 and is reproduced here, with permission, to help raise awareness of the dangers of mercury from small-scale mining activities and the role representa- tive sampling can play in their mitigation. An earlier article detailing the sampling, sub-sampling and analytical intricacies was also published in TOS Forum.6

References 1. AMAP/UNEP, Technical Background Report for the Global Mercury Assessment 2013. Arctic Monitoring and Assessment Programme, Oslo, Norway / UNEP Chemicals Branch, Figure 8. Incremental composite sampling from each shovel used to transport the original lot, Geneva, Switzerland (2013). see Figure 7. Reproduced from Reference 6 with permission. 2. L.J. Esdaile and J.M. Chalker, “The mercury problem in artisanal and small-scale gold mining”, Chem. Eur. gold liberation issue has been the target necessary feasibility study that will put J. 24, 6905–6916 (2018). https:// of an enormous R&D effort in the gold produce numerical answers to all queries doi.org/10.1002/chem.201704840 mining industry for numerous decades, described above. The world cannot wait 3. State Batteries: https://en.wikipedia. an easy approach has not yet emerged. any longer… org/wiki/State_Batteries_in_ Should not the gold mining industry be Western_Australia able to divert just a minute fraction of Acknowledgements 4. P.W.U. Appel, L.D. Na-Oy, its revenues to this low-tech challenge, The first author is grateful for economic Y. Hatsukawa, T. Osawa, J. Kystol and thereby help millions of starkly support from the Danish Ministry of and L.L. Sørensen, Cleaning Mercury impoverished artisanal mining commu- Environment and Food. The initial steps Polluted Mine Tailings in the nities in addition to contributing towards in the 2011 testing of “Peter Plates” Philippines. Danmarks og Grønlands the Minamata convention goals? It will were undertaken during employment Geologiske Undersøgelse Rapport also likely be important to observe and at the Geological Survey of Denmark 2011/127, 39 pp. (2011). compensate appropriately for the char- and Greenland, with support from the 5. P.W.U. Appel, Final Report Concerning acteristics of local climatic conditions Benguet Federation of Small-scale gold MUDP Projects Reduction of Global regarding whether the climate is humid miners, Philippines and the Sumitomo Mercury Pollution Phase I 2014-2015 or dry. Foundation, Japan. A major part of the (mst-144-00929) and Phase II (mst- The major remaining scientific and work was carried out with Elplatek A/S, 141-01164). June 2017. 2018 technological question concerns why the Department of Metallurgy, Danish 6. K.H. Esbensen and P.W.U. Appel, some tailings are more amenable to Technical University and the Geological “Barefoot sampling in San Juan de mercury extraction than others? First Institute, University of Copenhagen. Oro Limay, Nicaragua: remediation of generation mineralogical investigations Industries, California, participated in all mercury pollution from small scale have not provided a clear answer,4 but testing of the MRP. Encinal, a Nicaraguan gold mining tailings”, TOS Forum to date it has not yet been possible to company (www.recursos-encinal.com) 7, 30–37 (2017). https://doi. carry out more comprehensive studies graciously allowed two visits to their org/10.1255/tosf.98 due to lack of appropriate funding. The Northern Nicaragua site where an MRP 7. P.W.U. Appel and K.H. Esbensen, specific comminution/crushing/milling was located, while another a Nicaraguan “Reducing global mercury pollution approach further developed, and atten- company, Ensome (www.ensomeinfo. with simultaneous gold recovery dant problem-dependent processing com) also offered generous logis - from small-scale mining tailings”, TOS times, will likely also play an important tic support. The second author worked Forum 9, in press (2019). https:// role in increasing the degree of recov- in the capacity of research professor doi.org/10.1255/tosf.108 ery. However, today we finally have at GEUS when parts of this study was complete knowledge on how to design, carried out before 2015. GEUS’ manage- plan and implement the sufficient-and- ment is thanked for allowing at least

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Determination of soil organic matter using visible-near infrared spectroscopy and machine learning

Felipe Bachion de Santana,a Sandro Keiichi Otani,b André Marcelo de Souzac and Ronei Jesus Poppid aInstitute of Chemistry, University of Campinas (UNICAMP), PO Box 6154, 13084-971 Campinas, SP, Brazil. 0000-0001-8580-0100 bInstitute of Chemistry, University of Campinas (UNICAMP), PO Box 6154, 13084-971 Campinas, SP, Brazil cBrazilian Agricultural Research Corporation (Embrapa Soils), 22460-000, Rio de Janeiro, RJ, Brazil. 0000-0003-4808-8446 dInstitute of Chemistry, University of Campinas (UNICAMP), PO Box 6154, 13084-971 Campinas, SP, Brazil. E-mail: [email protected], 0000-0003-2994-0787

Introduction increase significantly in order to provide world to increase crop yields. In Brazil, United Nations (UN) projections esti- more productive, sustainable and inclu- approximately 4 million soil fertility anal- mate that the world’s population will sive food systems to fight poverty and yses are performed per year, and soil be around 9.6 billion by 2050. Current hunger in this massive population. One organic matter (SOM) is one of the main projections indicate that feeding such a of the most important factors required to factors that support land management. huge population would require dramat- accomplish this task is the understand- However, the two main conventional ically increasing (~70 %) overall food ing of soil fertility in order to manage it methodologies to determine the SOM production by 2050. To achieve this goal, most effectively. (Walkley–Black and dry-combustion) the agricultural productivity in developing To achieve this, millions of soil analy- are time-consuming and expensive, and countries such as Brazil would need to ses are performed every year around the hence are not suitable for use on a large

Figure 1. Comparison between the wet and vis-NIR spectroscopic methodology for SOM analysis. www.spectroscopyasia.com SPECTROSCOPYASIA 11 VOL. 15 NO. 3 (2019) ARTICLE

scale. Also, the Walkley–Black method is values of yi, because the best separa- analyses were performed in collabo - damaging to the environment, generat- tion will be yi + 0. As in linear regres - ration with the IBRA Laboratory, Brazil, ing residues that require treatment, and, sion models, the y prediction value can that holds a certification of proficiency therefore, is not suitable for sustainable be estimated using a linear regression from the Brazilian Agricultural Research agricultural practices.1 function: Corporation (Embrapa Soils) and is As an alternative to the traditional accredited to ISO/IEC 17025:2005. y = w · K(x) + b (2) methods, visible-near infrared (vis-NIR) Before the vis-NIR spectra acquisi - spectroscopy can provide fast, low-cost where w and b are the slope and offset tion, the samples were oven dried at and accurate results for SOM analyses of the regression line. The optimal w and 40 °C for 48 hours, a rubber mallet was in an environmentally friendly way. Also, b are obtained by minimising Equations used to break the soil clusters and the the methodology is non-destructive and 3 and 4. granule size was controlled by a sieve n does not require additional sample prep- 1 (Ø < 2 mm). The spectra were obtained Minimise: wC++ ξξ* (3) aration. A comparison between the two 2 ∑( ii) using a vis-NIR spectrometer custom- methodologies is illustrated in Figure 1. i =1 ised for this determination, called However, vis-NIR spectra are SpecSoil-Scan (Speclab Holding S.A., yii− wK.( x) −≤ b εξ + i composed of wide and superimposed Campinas - SP, Brazil). This instrument Subject to: wK. ( x) + b − y ≤+εξ bands and thus the application of this i ii can analyse 40 soil samples per batch  * ξξii,0≥ type of spectroscopy in SOM determi- and the spectral range is 432–2448 nm, nations requires the development of (4) with a spectral resolution of 3.3 nm. multivariate regression models capable A principal component analysis (PCA) of correlating these bands with the SOM where e is the sensitive parameter which model was applied to the spectral data reference values. Also, the soil matri - represents the tolerated error and C is set to find outliers. Samples with high ces are very heterogeneous, complex the cost parameter, which controls the values of Hotelling T2 and residuals in and require a tremendous number of influence of each individual support spectral data (Q-statistics) at a signifi- * samples to create robust vis-NIR cali - vector. The slack variables xi and xi are cance level of 5 % were considered bration models. Due to these prob - introduced to account for samples that outliers. The Hotelling T2 is related to lems, machine learning methods with do not lie in the e-sensitive zone.3 leverage, which measures the distance high generalisation power have been During this process the combina - of the sample from the centre of the data employed in the development of the tion of two parameters must be opti - and Q residuals represent the unmod- models. Among the machine learning mised, the cost parameter (C) already elled vis-NIR spectra.5 methods that are suitable, we highlight described and the RBF kernel parame- Representative samples were selected the support vector machine (SVM).2 ter (g). g is the regularisation parameter for development and validation of the of the RBF function, which controls the models, resulting in 28,314 samples for Support vector machine width of this function. In order to reduce the calibration set and 14,157 for the vali- Support vector machine is a kernel-based the time required to find this optimum dation set. machine learning method proposed by combination, Bayesian optimisation Vladimir N. Vapnik, which uses implicit can be used. The Bayesian optimisation Results and discussion mapping of the input matrix (vis-NIR algorithm attempts to minimise the root The original vis-NIR spectra of all soil spectra) into a high-dimensional feature mean square error of cross validation samples are shown in Figure 2a, where space defined by a specific kernel func- (RMSECV) in a specific domain for each the mean spectrum is represented by tion; in this case the radial basis func- parameter; in this case [10–3 to 103] for C the black line. The NIR spectra contains tion (RBF):2 and g. The algorithm selects the combi- useful information related to the SOM, 2 nation of C and g points that provides due to absorptions in the C−C, C=C, K( xij, x) = exp −−γγ xi x j , > 0 (1)  the greatest potential improvement of C−H, C−N, N−H and O−H chemical In the feature space, a linear hyper - RMSECV.4 SVM modelling and Bayesian bands. In the visible region, information plane is built with the maximal margin optimisation were implemented in on the SOM can be determined from between the support vectors of each Matlab R2016b with the Statistics and absorption bands due to chromophores class, and this hyperplane is set up Machine Learning Toolbox 11.0.4 and darkness of the soil.6 to solve the initial separation prob - To reduce baseline variation and lem. The SVM can also be extended Materials and methods spectral noise, the vis-NIR spectra were to regression problems by adding and In order to obtain a spectral library that preprocessed by Savitzky–Golay smooth- subtracting a positive k number in the represents the major producing regions ing and first derivative, with a window 7 yi reference value, creating a positive of Brazil, 42,471 soil samples from size of 11 points. The preprocessed

(yi + k) and negative class ( yi – k). In several regions of Brazil were collected. spectra are shown in Figure 2b, where this situation, the optimal separation The SOM reference analyses were based the major variations in the absorption hyperplane will pass by the original on the Walkley–Black method. These bands at 400–600, 1100, 1400, 1800–

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Figure 2. Original vis-NIR soil spectra (a) and preprocessed spectra (b).

2000 and 2200–2400 nm are high- the spectral library without overfitting the reference ones. Only a few samples lighted, common to most soil samples.6 the model. (dark blue) had the predicted values far The three main absorptions bands Analysing the recurrence of the from the reference values. are in the region of 500–650 nm, predicted values in Figure 3, it is possi- This fact can also be observed in 1400 n m and 1900 nm. The absorptions ble to conclude that most of the samples Figure 4, which shows the histograms at 500–650 nm can be associated with were predicted with SOM values close to of the prediction errors in calibration minerals that contain iron and the band at 1400 n m and 1900 nm can be associ- ated with the OH group. The absorption band at 1100–1150 n m can be associ- ated to aromatics and C–H stretch, and at 2200–2500 nm they are mainly due to vibrations involving metal–OH.6 The SVM model was built using the calibration samples and the choice of the optimal combination of C and g values was performed as described above. To avoid overfitting in the regres- sion model, the validation set was considered a set of unknown samples and these samples had no influence on the choice of C and g parameters of the SVM model. The scatter plots showing the refer- ence versus predicted values by the SVM model are shown in Figure 3. Due to the high number of samples a colour bar containing the recur - rence of the predicted values for each reference value was inserted in this plot. The SOM reference content in both sets were distributed along the 2 2 range evaluated. The Rcal, Rval, RMSEC and RMSEP were close indicating the concordance between the calibration and validation sets. In other words, the SVM regression model adequately Figure 3. Plot of reference versus predicted values by SVM model in calibration (a) and valida- modelled the huge diversity of soils of tion (b) sets. www.spectroscopyasia.com SPECTROSCOPYASIA 13 VOL. 15 NO. 3 (2019) ARTICLE

Figure 4. Histograms of the prediction errors in calibration (a) and validation (b) sets.

and validation sets. The histograms Acknowledgements 3. P.R. Filgueiras, J.C.L. Alves, show that most of the samples The authors thank Instituto Nacional C.M.S. Sad, E.V.R. Castro, J.C.M. Dias were predicted with residues of up de Ciência e Tecnologia de and R.J. Poppi, “Evaluation of to 2 × RMSE in both sets, while few Bioanalítica (INCTBio), Conselho trends in residuals of multivari - samples were predicted with higher Nacional de Desenvolvimento ate calibration models by permu- residues. Científico e Tecnológico (CNPq, Brazil, tation test”, Chemometr. Intell. 465389/2014-7 and 303994/2017-7), Lab. Syst. 133, 33–41 (2014). Conclusions Coordenação de Aperfeiçoamento de https://doi.org/10.1016/j.chemo- The support vector machine algorithm Pessoal de Nível Superior (CAPES, Brazil, lab.2014.02.002 was successful in dealing with an exten- Finance Code 001) and Fundação de 4. Mathworks, Statistics and Machine sive and complex soil spectral library to Amparo a Pesquisa do Estado de São Learning Toolbox TM User’s Guide determine SOM content. Brazil’s soils Paulo (FAPESP, Brazil, 2014/508673) for R2017a. MatLab, pp. 1–9214 (2017). are very diverse and heterogeneous financial support. We also thank Speclab 5. R. Bro and A.K. Smilde, “Principal with regards to chemical composition Holding S.A. for providing the samples component analysis”, Anal. Methods. and soil organic matter content. The and the vis-NIR equipment SpecSoil- 6, 2812–2831 (2014). https://doi. robustness presented by the proposed Scan®, and to Embrapa (Project number org/10.1039/c3ay41907j methodology involving vis-NIR spec- MP5 14.05.01.001.01.00.00). 6. B. Stenberg, R.A. Viscarra Rossel, tra and machine learning has created A.M. Mouazen, J. Wetterlind, high expectations for the possibility of References M. Mouazen and J. Wetterlind, “Visible mitigating/eliminating the use of heavy 1. F.B. de Santana, A.M. de Souza and and near infrared spectroscopy in soil metal reagents in soil fertility analysis. R.J. Poppi, “Green methodology for science”, Adv. Agron. 107, 163–215 Also, the methodology has potential to soil organic matter analysis using a (2010). https://doi.org/10.1016/ be used as a replacement for the tradi- national near infrared spectral library S0065-2113(10)07005-7 tional method in the future. Knowledge in tandem with learning machine”, 7. A. Savitzky and M.J.E. Golay, of soil fertility, supported by a green Sci. Total Environ. 658, 895–900 “Smoothing and differentiation of analytical methodology, could pave the (2019). https://doi.org/10.1016/j. data by simplified least squares way for increasing sustainable agricul- scitotenv.2018.12.263 procedures”, Anal. Chem. 36, tural productivity. 2. C. Cortes and V. Vapnik, “Support- 1627–1639 (1964). https://doi. vector networks”, Mach. Learn. org/10.1021/ac60214a047 20, 273–297 (1995). https://doi. org/10.1023/A:1022627411411

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Are omics the death of Good Sampling Practice?

Antony N. Daviesa,b and Roy Goodacrec aExpert Capability Group – Measurement and Analytical Science, Nouryon, Deventer, the Netherlands bSERC, Sustainable Environment Research Centre, Faculty of Computing Engineering and Science, University of South Wales, UK. 0000-0002-3119-4202 cDepartment of Biochemistry, Institute of Integrative Biology, University of Liverpool, UK. E-mail: [email protected], 0000-0003-2230-645X

During the recent Royal Society of and resources being diverted down with different storage strategies taken by Chemistry, Faraday discussion meeting in apparently promising dead-ends. We are different projects. Let us not forget that Edinburgh on Challenges in Analysis of reminded by George Poste in his edito- in most case-control studies the cases Complex Natural Mixtures I found myself rial “Bring on the Biomarkers” in 20112 (those with some form of disease) are wondering if the power that our modern that, at that time, of the 150,000 clini- usually already on medication (or self spectrometers bring to the study of highly cal biomarkers described in the literature medicating), so this strong confounding complex systems can sometimes over- a mere 100 were routinely used in the factor also needs to be considered. whelm our natural scepticism around clinic. There is an enormous gap between poor sampling practices.1 Some targeted Omics experiments in themselves delivering theoretical correlations with questions put by Roy Goodacre in this present an enormous issue for classical the hope of finding causation from stud- direction to several speakers seemed to statisticians just by their huge dimension- ies of cell cultures in Petri dishes to indicate I was not alone in my concerns, ality. Conventional wisdom has it that the catching the developing lung cancer in a so I thought it might be worth looking greater the dimensionality of your prob- fit, football-playing 45 year-old engineer at the temptations and some good prac- lem, the greater the number of unique before he starts coughing blood into his tices in this area. un-related samples you need if you wish handkerchief. to analyse the problem successfully. So is it really appropriate in such an My spectrometer has But where the promises of the omics environment to ignore all our Good identified 30,000 approach are being sung the loudest is Sampling Practice that was drummed separate chemical entities also the area where it is always notori- into us at university (hopefully) and just so why do I need eight ously difficult to recruit large sample go all out for as much data as we can replicate samples? populations. get and (ethics committees willing) just As regular readers know, this column In the health care environment, omics keep throwing the mass spectra, nuclear never aims to be deliberately provoca- is believed to be one of the key analytical magnetic resonance (NMR) data sets tive (!) but as our analytical spectroscopic spectroscopic advances which will form and our ion mobility fingerprints onto a and spectrometric toolbox gets stronger the backbone of personalised medicine. big pile for the statisticians to fight over? and stronger, there is always going to However, inconsistent ethics commit- Several years ago Raji Balasubramanian be a temptation to revel in the glory tees, medical practitioner patient notes and co-workers compared some clas- of the latest high-resolution enhance - and a simple lack of enough patients sification algorithms used in omics ment for its own sake and to forget, taking part in trials who are the same spectroscopic technologies driven by the just for a moment, why we are carrying sex, age, weight (or BMI), ethnic origin, high-dimensionality of the data.3 Lauren out the experiments in the first place. diet, alcohol intake, fitness regime, medi- McIntyre looked last year at the lack of In the world of omics experiments it is cal history etc. and who are, for exam- samples compared to the complex - even more important to be sure that ple, at the same stage of say a non-small ity of metabolites/genes and the lack the results we are churning out by the cell carcinoma, could well hinder this of acknowledgement of over-fitting in Petabyte are robust and fit-for-purpose. approach well into the future. Let us not the literature proposing a slightly differ- If we leave aside the cost of the instru- even start discussing the need for healthy ent two-stage approach to the data mentation, the societal costs of sloppy- controls with the same characteristics or analysis challenge.4 Drupad Trivedi and omics as more data becomes openly even wander into the analytical mine - colleagues recently surveyed the metab- available for other scientists to use, could field of comparing results from contin- olomics literature and found that the vast lead to false conclusions being drawn uous monitoring against grab sampling majority of studies were unfortunately www.spectroscopyasia.com SPECTROSCOPYASIA 15 VOL. 15 NO. 3 (2019) TONY DAVIES COLUMN

underpowered.5 At the beginning of ies are discussed—one an adult study in triplicate of the plasma samples after this year, Wu and co-authors published and a second birth and three genera- they had been denatured, reduced and a “selective” review on integrating data tions study with over 150,000 partici- alkylated followed by digestion and from different types of omics experi - pants being recruited from 2013 to 2017. de-salting. Unfortunately, these stud- ments who want to add another level of Molecular profiling of each participant ies take over an hour per sample, which complexity to their lives!6 Thus an abso- is important to catch genetic and envi- clearly was going to cause problems with lutely essential components of any study ronmental factors. The analytical centre a project of this size. that generates megavariate data is the at the biobank carries out standard non- For the metabolome analysis they need to reduce false discovery.7 targeted mass spectrometry (MS) and adopted a non-targeted approach using If so, then how on earth do we NMR analyses making the data available NMR and both positive- and negative-ion continue to convince the governmen- to the scientific community. mode LC-MS. tal funding bodies that it is wise to pour The authors discussed the difficulty Metabolites were extracted from the money into these areas of research in the in carrying out sample collection during plasma samples into a sodium phos - long term? Those in the medical spec- omics cohort studies—where although phate buffer for the NMR studies on a troscopy field who passionately believe the genome will not alter, target metabo- 600 MHz instrument collecting stand- in this approach, will need to answer the lites may well be unstable and will be ard 1D NOESY and CMPG spectra question every three to five years about influenced by many factors which must successfully identifying and quantify- how many lives did your last project be captured at the time of sampling. ing 37 metabolites. For the MS analy - save? (As those approaching the next Indeed, they make the nice statement ses, an automated sample preparation UK Research Excellence Framework will that the quality of the omics data largely robot was used which could process have to think about…). Maybe the best depends on the quality of the collected around 100 samples per hour, detect- approach is to keep all these issues in samples. They studied which type of ing over 1000 peaks and identify - mind when designing your experiments blood collection procedure was best ing 250 metabolites. For positive-ion in the first place as the next story shows. for omics studies, deciding that it was mode analyses, the team used an best to collect EDTA plasma, as proteins UHPLC QTOF/MS system with elec- Studying the aftereffects and metabolites can be unstable during trospray ionisation and a C18 column of a natural disaster by serum clotting. To remain consistent with (Acquity HSS T3; Waters) was used for omics other laboratories, however, they decided LC separation. For negative-ion mode, Tohoku Medical Megabank (TMM) to continue to collect both serum and a NANOSPACE SI II HPLC (Shiseido, Project was created to operate prospec- plasma samples. Figure 1 shows the Tokyo) and a Q Exactive Orbitrap tive cohort studies in Japan for regions sample collection and transportation system was deployed using a HILIC where the population were impacted plan from the cohort recruitment sites to column for separation (ZIC pHILIC; by the Great East Japan Earthquake the biobank. Sequant, Darmstadt). The MS meas - on 11 March 2011.8 The project has at urements could be run at four per hour. its heart the desire to support person- The TMM central alised medical support for the earth - laboratory protocols Sample quality control in quake-damaged regions in the future. for proteome and metabolome analysis A good deal of thought went into this metabolome analysis Not satisfied with the level of sampling multi-omics study going right back to the For proteome analysis, the TMM team standardisation and analysis described sampling procedures. Two cohort stud- carried out LC-MS/MS measurements above, the team also put protocols in

Figure 1. The TMM cohort sample collection and storage protocol.

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place on the not unreasonable assump- use the resource to support the deploy- 6. C. Wu, F. Zhou, J. Ren, X. Li, Y. Jiang tion that there would be some sample ment of personalised medicine to these and S. Ma, “A selective review of handling errors dealing with such a regions. multi-level omics data integra - large study. Samples were excluded tion using variable selection”, High as outliers if the NMR data on certain References Throughput 8(1), 4 (2019). https:// control metabolites were outside the 1. http://www.rsc.org/events/ doi.org/10.3390/ht8010004 ranges expected. For example, the detail/29574/challenges-in-analysis- 7. D.I. Broadhurst and D.B. Kell, blood glucose values needed to be no of-complex-natural-mixtures-faraday- “Statistical strategies for avoiding false lower than 70 % of that measured by discussion (accessed 10 June 2019). discoveries in metabolomics and an original blood test carried out at the 2. G. Poste, “Bring on the biomark - related experiments”, Metabolomics recruitment site and the lactose levels ers”, Nature 469, 156–157 (2011). 2, 171–196 (2006). https://doi. could not exceed more than 2 × stan- https://doi.org/10.1038/469156a org/10.1007/s11306-006-0037-z dard deviation of the cohort average. 3. Y. Guo, A. Graber, R.N. McBurney and 8. S. Koshiba, I. Motoike, D. Saigusa, Samples were also excluded if they R. Balasubramanian, “Sample size J. Inoue, M. Shirota, Y. Katoh, breached some aspect of the protocol, and statistical power considerations F. Katsuoka, I. Danjoh, A. Hozawa, such as accidental storage for longer in high-dimensionality data settings: S. Kuriyama, N. Minegishi, periods before entering the biobank. a comparative study of classifica- M. Nagasaki, T. Takai-Igarashi, Finally, the quality controlled data tion algorithms”, BMC Bioinformatics S. Ogishima, N. Fuse, S. Kure, are being made available at the jMorp 11, 447 (2010). https://doi. G. Tamiya, O. Tanabe, J. Yasuda, Japanese Multi Omics Reference org/10.1186/1471-2105-11-447 K. Kinoshita and M. Yamamoto, Panel at https://jmorp.megabank. 4. A. Kirpich, E.A. Ainsworth, “Omics research project on prospec- tohoku.ac.jp/201905/ and 8 May saw J.M. Wedow, J.R.B. Newman, tive cohort studies from the Tohoku jMorp release 201905 of the 5KJPNv2 G. Michailidis and L.M. McIntyre, Medical Megabank Project”, Genes Genotype Frequency dataset from 3500 “Variable selection in omics data: A Cells 23(6), 406–417 (2018). individuals. The metabolites database practical evaluation of small sample https://doi.org/10.1111/gtc.12588 release (ToMMo Metabolome 2018 sizes”, PLoS ONE 13(6), e0197910 9. D. Broadhurst, R. Goodacre, 20180827) currently contains distribu- (2018). https://doi.org/10.1371/ S.N. Reinke, J. Kuligowski, I.D. Wilson, tions of metabolite concentrations iden- journal.pone.0197910 M. Lewis and W.B. Dunn, ”Guidelines tified by NMR, and distributions of peak 5. D.K. Trivedi, K.A. Hollywood and and considerations for the use of intensities of metabolites characterised R. Goodacre, “Metabolomics for system suitability and quality control by LC-MS detected in samples from an the masses: the future of metab - samples in mass spectrometry assays initial 10,719 volunteers (only 3012 for olomics in a personalized world”, applied in untargeted clinical metab- LC-MS so far). Eur. J. Mol. Clin. Med. 3, 294–305 olomic studies”, Metabolomics 14, For those interested in how to use (2017). https://doi.org/10.1016/j. 72 (2018). https://doi.org/10.1007/ quality controls in metabolomics nhtm.2017.06.001 s11306-018-1367-3 the reader is directed to an article in Metabolomics that won this year’s prize for the most downloads—a testament JOURNAJOURNALL that many researchers are aware that OOFF quality assurance and quality control is a SPECTRAL SPECTRALvolume 1 / 2010 JSI IMAGINIMAGINGISSN 2040-4565 G very important aspect of any large-scale omics studies.9 An Open Access Journal from IMP Open

Conclusions Special Issue: So, for what the TMM project authors claim to be one of the biggest planned Spectral Imaging in multi-omics longitudinal studies currently underway, it is clear that those with Synchrotron Light Facilities responsibility for the planning and execu- tion of the project are certainly of the opinion that sampling really is critical to the quality of the whole omics project. Time will tell if they have taken enough precautions as the data sets increase in impopen.com/synchrotron size and the analytical scientists start to www.spectroscopyasia.com SPECTROSCOPYASIA 17 VOL. 15 NO. 3 (2019) SAMPLING COLUMN

Passing a milestone: the successful WCSB9

Lili Jianga and Kim H. Esbensenb aBGRIMM MTC, Marketing Department, Daxing District, Beijing, 102628 China, www.analysis-bgrimm.com, E-mail: [email protected] bConsultant, independent researcher, Dr (h.c.), www.kheconsult.com. E-mail: [email protected]

On 7–9 May 2019, 555 delegates from Tags), Jiangxi Naipu Mining Machinery preceding conferences—in one word: 23 counties gathered in Beijing for the and New Materials Co. Ltd (Note Pads) China. 9th World Conference on Sampling and Agilent Technologies Inc. (Drinks for China has become the world’s larg- and Blending (WCSB9), the latest in Gala Dinner). est importer of oil, agricultural prod - the successful conference series which WCSB9 aimed to discuss, in depth, ucts, mineral products and other bulk commenced in Denmark in 2003 cutting-edge academic and technologi- commodities. Moreover, China is now (WCSB1), followed by Australia in 2005 cal research results and commercial the largest trading partner of dozens of (WCSB2), Brazil in 2007 (WCSB3), developments in the fields of sampling countries, as well as a major producer South Africa in 2009 (WCSB4), Chile in and blending, to share the latest techni- and consumer of non-ferrous metals, 2011 (WCSB5), Peru in 2013 (WCSB6), cal knowledge, practical experience and steel, gold and cement in the world. France in 2015 (WCSB7) and Australia technological progress, and to foster a As an important world economy and in 2017 (WCSB8). WCSB9 took place communication and exchange platform a major goods manufacturer, China in the Beijing International Conference for regulatory and authentication bodies, has realised a critical need for proper Center and had the highest attendance end users, relevant service enterprises, sampling and blending technologies to of any preceding conference, the high- and educational and scientific research assist in global trade, product quality est number of accepted papers in the institutions. control and environmental protection. As Proceedings and the highest number The conference gathered the world’s well as carrying on the well-established of exhibitors as well. This event marks a top sampling experts, scholars and scientific objectives of the WCSB series, welcome culmination of the first 20 years delegates from well-known enterprises the 9th edition thus also had a national of organised activities for the International from all over the world covering mining, aim, to contribute to promoting the Pierre Gy Sampling Association. metallurgy, cement, food, pharmacy, upgrading and further development of Readers can find links to the Conference agriculture, environmental protection China’s own sampling competence and presentations (in *.pdf versions by kind and process industry in general. WCSB9 technologies. The organisers spared no permission from almost all authors), attracted 555 delegates from 23 coun- efforts in order to facilitate a construc- Conference Proceedings (Open Access tries; this was the highest ever in WCSB tive synergy between all these goals— and directly downloadable) and a large history. There is a good reason for this and their success was resounding. collection of photos from the confer- veritable quantum leap in relation to all Congratulations are in order! ence at the end of this report. The next (WCSB10) conference will take place in Kristiansand, Norway in 2021.

Host and organisation WCSB9 was hosted by BGRIMM Technology Group and jointly organised by BGRIMM MTC Technology Co., Ltd. and Unismart Events Ltd, with support from China Mining Association, China Association for Instrumental Analysis and The Chinese Society for Metals. WCSB9 had five sponsors: platinum sponsor Nanjing Yinmao Lead-zinc Mining Co. WCSB9 organising committee and volunteers. Centre (from left) Mr Li, Mr Han long, Mr Roy Xu Ltd, silver sponsors FLSmidth, Yosion (see text and WCSB9 website for full descriptions and affiliations of all the organisational and Laboratory Technologies Co. Ltd (Name scientific committees, including Unismart Events).

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Conference programme Gy Sampling Gold Medal to honour his was formally established at the offi - Two pre-conference workshops comple- outstanding contributions in the teach- cial conference dinner. Affiliated to the mented the main technical programme ing and application of the Theory of China Materials and Testing Standards and exhibitions. The first, Sampling Sampling. Dr Lyman is the Principal of Committee, it will function as an Theory, Sampling Practices and Their Materials Sampling & Consulting Pty Ltd academic and non-profit social organi- Economic Impact, was presented by in Brisbane, Australia. He has carried out sation, the main functions of which will Dr Dominique François-Bongarçon consultancies in particulate sampling for be in establishment of appropriate new and Dr Francis F. Pitard. The second, over 32 years for clients in Australia and standards, revision and promotion of Sampling for Industrial Process & Product overseas. He has worked in the areas sampling technology and equipment, Manufacturing, Processing, Monitoring of precious metals (Au and PGMs), while also working to prepare for future and Quality Control—TOS applications diamonds, coal, iron ore, sulphides and WCSB events in China, all in order to in commodity industries: pharma, food, spent auto catalysts, and grain and meat. promote increased interaction and inter- feed, agriculture, environmental moni- For some years, he consulted for Anglo national exchanges regarding sampling toring, was given by Dr Kim H. Esbensen. Platinum in South Africa, working on and related fields in China and abroad. Eight keynote presentations were made sampling and metallurgical accounting. The members of the First CSTM Material by international sampling experts who The work also involved QA/QC within Sampling and Blending Technical shared their knowledge and views on laboratories and general advice on and Committee include: various aspects of sampling and blending mathematical solutions to special statis- Chinese consultants: Academician over the three-day conference. Dr Francis tical problems. He has also worked with Wang Haizhou (China Iron & Steel Pitard: Minimising Extreme Empiricism the Canadian Grain Commission on the Research Institute Group), Academician to Preserve the Logical Structure of the sampling of grain for mycotoxins and Sun Chuanyao (BGRIMM Technology Theory of Sampling; Professor Pentti other types of contamination and has Group) and Professor Han Long (General Minkkinen: Sampling Close to the Aliquot been involved in sampling/geostatistical Manager of BGRIMM Technology Group). Stage—Theoretical Modifications and simulation for diamond exploration with Foreign consultants: Dr Ralph Holmes Consequences; Dr Dominique François- DeBeers. [President of the International Pierre Gy Bongarçon: The Liberation Factor— Sampling Association (IPGSA) Council], Are We at the End of the Journey?; Dr CSTM Material Sampling Dr Kim H. Esbensen (member of the Li Huachang: Development of Online and Blending Technical IPGSA Council, Treasurer and Editor Sampling, Blending and Analytical Committee of TOS Forum) and Dr Francis Pitard Technology in China; Dr Ralph Holmes: In order to promote the exchange and (member of the IPGSA Advisory Group). Best Practice in Sampling Iron Ore advancement of sampling science and Dr Li Huachang (General Manager Shipments; Dr Ana Chieregati: The related technologies and industries in of BGRIMM MTC Technology Co., Ltd) Advances in Drill Hole Sampling; Dr Kim China, as well as to participate more will hold the post as Director of the H. Esbensen: Theory of sampling (TOS)— in international sampling science and committee and Mr Bao Lei (Deputy What’s Next?; and Charles Ramsey: technology communication, China’s General Manager of NCS Testing Theory of Sampling Applied to Food first sampling-related academic organ- Technology Co., Ltd) will act as Deputy Safety and Environmental Protection. isation, the “CSTM Material Sampling Director. The secretariat is located in After scientific review of a large number and Blending Technical Committee”, BGRIMM MTC Technology Co., Ltd, of submitted abstracts, the review team of international and Chinese experts accepted 100 papers for the WCSB Proceedings: 57 papers from China and 43 papers from Australia, Brazil, Canada, Denmark, Finland, France, Germany, Norway, South Africa, Sweden and the United States. Reviewing criteria were two-fold: i) scientific value, presentation quality and/or innovation; ii) showcasing the current state and level of sampling and blending in China in theory and practice.

Pierre Gy Sampling Gold Medal At the official conference dinner, Dr The Pierre Gy Sampling Gold Medal committee awarding the WCSB9 (2019) Medal to Dr Geoff Geoffrey Lyman was awarded the Pierre Lyman. www.spectroscopyasia.com SPECTROSCOPYASIA 19 VOL. 15 NO. 3 (2019) SAMPLING COLUMN

and 21 other members have been Closing speech by Han Long, chairman of WCSB9 organising formally enrolled in the First Technical committee Committee as well. Dear Dr Ralph Holmes, Ladies and Gentlemen! With the joint efforts of all the participants, 9 th World Conference on Sampling and Special Panel of Blending has successfully completed its agenda. On behalf of the 9 th WCSB Organising differences and practices Committee and BGRIMM Technology Group, I would like to extend my warm congratula- between China and other tions to the successful holding of this conference, and congratulations to all the awards countries winners, you really deserve it, and your great achievement and performance really add Today, China is the world’s largest glory to this event. By the time of conference closing, I would like to summarise a few highlights of 9 th importer and consumer of bulk commod- WCSB. ities. The total value of China’s foreign The biggest highlight is the conference attendance. 555 registered delegates, 100 papers, trade in 2018 is US$4.62 trillion. China 12 sessions, 50 oral presentations. All these numbers are record high in WCSB history. has a huge demand for proper sampling Another highlight is the Chinese factors in the conference. You have seen the majority and blending knowledge and exper - delegates and authors are from China. Yes, normally local participants should be involved tise. In the trading of bulk commodi - more, the point is, 4 years ago, in 7 th WCSB, there is only one Chinese delegate, Dr Li th ties between China and other countries, Huachang, and 2 years ago, in 8 WCSB, there are only three Chinese delegates, Dr Li, there are often differences regarding the Roy Xu and Ms Tang. Obviously it is a milestone for WCSB, it means the event popularity in China has increased dramatically from now on. More important is the establishment of understanding of proper sampling and China’s first academic organisation for sampling—the CSTM Material Sampling and Blending blending. To throw light on this issue, the Technical Committee, which paves the way for Chinese professionals in sampling field to organisers invited representatives and connect with the international sampling community. guests from all parties and stakehold- The third highlight I would like to mention is that, we follow all the traditions of previ- ers involved to discuss the differences ous WCSB, we also initiate something new, such as special Panel on Wednesday, focus on between China and other countries the “Differences between China and Other Countries in Sampling and Blending Theories regarding sampling and blending theo- and Practices for Bulk Commodity Trading”, aiming to enhance the understanding among parties involved in commodity trading sampling. ries and practices for bulk commodity In summary, I would say, the conference has achieved great success, hopefully all the trading. The special panel was hosted delegates and participants have got what they expect by intensive exchanges, discussion, by Han Long (chairman of the WCSB9 demonstration and communication. organising committee), who was joined The success of the conference is the result of the active efforts and strong support of all by six guests: Mr Oscar Dominguez (BHP parties involved. First of all, I would like to express my sincere gratitude to IPGSA Council, it Group Limited), Mr Aldwin Vogel (Bureau was your wise decision two years ago in Perth, that brings WCSB to China for the first time. th Veritas), Dr Li Huachang (BGRIMM MTC In particular, I want to thank Dr Ralph Holmes for his great contributions to 9 WCSB, as the th Technology Co., Ltd), Dr Ana Carolina president of IPGSA and the senior advisor for 9 WCSB, he made tremendous efforts from time to time in the entire process of conference preparation. Thank you Ralph! Chieregati (São Paulo State University), My gratitude also goes to the other experts involved, Academician Wang Haizhou, Sun Reinaldo Dantas Novaes (FLSmidth) and Chuanyao, Dr Kim H. Esbensen and Dr Francis Pitard for their remarkable contribution to Mr Gao Zhengbao (Shandong Humon the conference and establishment of CSTM Material Sampling and Blending Technical Smelting Co., Ltd). This special panel was Committee. My appreciation also goes to all the keynote speakers, oral presenters, all an innovation to the World Conference the authors who delivered high quality papers, representing world class academic level on Sampling and Blending. The invited in sampling and blending field. I would also like to thank all the sponsors and supporting guests voiced their opinions and had institutions, without our contribution, the conference wouldn’t be possible. Thanks to all the delegates, exhibitors, medias, volunteers, your participation is also critical for confer- in-depth exchanges with participating ence success. Special thanks to BGRIMM MTC, and Unismart Events Limited, the organiser delegates, and also advised all delegates of the conference, who have been working hard for two years, numerous work have been to make full use of the platform of the done and finally led to the success of the conference, Thank you Mr Li, Mr Xu and your 9th World Conference on Sampling and team. Well done and good job! Blending to exchanges ideas on aspects Last but not the least, I wish all of you enjoy your stay over the conference in Beijing, I of theory, academic study, technology, wish you a safe journey back to home, and I wish WCSB a bright future. And I am looking equipment and application practice, and forward to seeing you at the next WCSB in Norway. enhance mutual understanding, so as to Thank you! make positive contributions to reducing trade frictions and achieving win–win http://www.wcsb9.com (starting from Mid-conference tour outcomes. 2015, by decree from the Council of During a mid-conference break, attendees the IPGSA, conference websites must had the opportunity, amongst others, to Exhibition be kept open and active indefinitely). tour the BGRIMM R&D Centre in the south The associated exhibition attracted 43 Coffee breaks and presentation stands of Beijing, visiting no less than 14 labora- exhibitors, including 29 Chinese exhibi- for 11 conference posters were all held tories located there. BGRIMM expressed tors and 14 foreign exhibitors, which can in the exhibition area, maximising oppor- its sincere interest in future collaborations all be found on the conference website: tunities for networking. at all levels in science and technology, as

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its highest praise and Thank You to the hosting organisation, BGRIMM Technology Group and to the Organising Committee, authors, paper reviewers, session chairpersons and all sponsors and exhibitors who made it possible to entertain this vastly augmented format for a WCSB. The professional confer - ence hosting and catering company, Unismart Events, played an essential role in making the entire five-day event flow effortlessly and smoothly, for which a similarly very big XieXie is in order.

WCSB10 A sight to enjoy: with 555 participants, WCSB9 surpassed all previous conferences, which had At the last session on the concluding boasted 137–235 attendees. The number of oral presentations, Proceedings papers and exhibi- conference working day, the long-awaited tors were consequently also record-breaking—to everybody’s delight. announcement was made of the venue and hosting responsibilities for WCSB10 well as regarding potential joint industrial of current sampling knowledge, compe- in 2021. The city of Kristiansand, Norway and commercial endeavours. tence and technologies available in China will be the venue, and WCSB10 will be and in the 22 other countries repre - hosted and organised under the leader- Scientific and social: the sented. There is much interesting work to ship of the Eyde Industrial Cluster. final verdict do in order to reach full TOS-compliance Head of the organising committee will A complete overview of the scientific and in many different industry sectors and be Elke Thisted, Glencore “Nikkelverk”, technological achievements associated application fields. This task will not neces- with Kim H. Esbensen as head of the with WCSB9 can be found via the links in sarily be easy, nor will it be a small one— scientific committee and Editor for the the Further reading section and through but this common journey ahead has conference Proceedings, which will be the conference website (http://www. been made immensely easier by way published by IMP Open (who published wcsb9.com). There one will find an abun- of the event of WCSB9. The authors the Proceedings of WCSB7). It is obvi- dance of up-to-date information as to the strongly recommended that you consult ous that WCSB10 will in no way even try state of the Theory of Sampling (TOS) the readily available complete record of to match the quantitative achievements and its applications, as well as many the conference activities, only a couple of WCSB9, which will likely never be perspectives attesting to the intended of clicks away. surpassed in the next 20 years. WCSB10 Chinese goals behind taking on host- It is safe to say that our Chinese will instead focus on establishing a ing and organising the conference. The colleagues met all expectations with forward-looking generic framework for WCSB9 Proceedings forms a comprehen- flying colours. The International Pierre Gy WCSBs that is scale-invariant w.r.t to the sive platform to gauge the various levels Sampling Association (IPGSA) expresses scientific objectives, but also designed to allow future organisation committees full licence to make their own local, regional and national imprints, as was so promi- nent in Beijing!

Further reading General website for WCSB9: www. wcsb9.com BGRIMM Technology Group: english. bgrimm.com BGRIMM MTC Technology Co, Ltd: www. analysis-bgrimm.com Website for UNISMART Events: www. bj-unismart.com/En/index.asp Eyde Industrial Cluster: www.eydecluster. Hand over from WCSB9 conference chairman Dr Han Long to WCSB10 Conference Chairperson com/en/ Mrs Elke Thisted. At opposite ends, the chairmen of two scientific committees (right: Dr Li, Proceedings of WCSB7: impopen.com/ WCSB9, left: Dr Kim H. Esbensen, WCSB10)—presided over by IPGSA President Dr Ralph Holmes. wcsb7 www.spectroscopyasia.com SPECTROSCOPYASIA 21 VOL. 15 NO. 3 (2019) PRODUCTS AT ASMS 2019

908 Devices broadens the ZipChip ­platform 908 Devices announced several advancements to their ZipChip® product line. Two consumable enhancements dubbed BOOST and SHIFT improve sensitivity and enable native protein analysis on a broader range of Thermo Fisher Scientific mass spectrom- eters. BOOST gives researchers 20× greater sensitivity when performing native intact protein analysis, revealing detail that was previously unresolvable. SHIFT brings native analysis to mass spectrometers with limited high-mass sensitivity. This now allows biopharmaceutical scientists to run native capillary electrophor­ esis-mass spectrometry assays on their existing, non-extended- mass range instrumentation without a hardware upgrade.

lab’s schedule resulting in a focus on overall productivity. The InfinityLab LC/MSD iQ system is designed to sit beneath a stack of Agilent’s InfinityLab HPLC instruments. It is designed to be serviced without dismantling the stack. Accompanying the launch of the LC/MSD iQ is a new release of Agilent’s MassHunter WalkUp Software for open-access drug discovery and chemistry labs, developed side-by-side with medicinal chemists. This new version has a touch-screen enabled interface and preconfigured analyses and reports that further streamlines simple sample submission and requires virtu- ally no training to use. Agilent Technologies  http://link.spectroscopyasia.com/31-079 The company also announced compatibility of their ZipChip platform with a wider range of high-resolution accurate mass IntelliSlide automated sample loading for instrument manufacturers. Compatibility now expands to a MS imaging broader set of SCIEX mass spectrometers to include SCIEX TOF Bruker is also launching IntelliSlides™ specifically designed to instruments in addition to Triple Quad and QTRAP ® series automate timsTOF fleX workflows. The IntelliSlides come pre- systems. 908 Devices and Bruker have also entered into a inscribed with software-readable “teach marks” on the conduc- collaboration agreement to integrate ZipChip onto Bruker mass spectrometers. This collaboration is specifically aligned to bring fast and simple ZipChip CE separations to the Bruker line of TOF instruments including the timsTOF Pro and MaXis systems for the characterisation of Critical Quality Attributes in the biothera- peutics area. 908 Devices  http://link.spectroscopyasia.com/31-083

Agilent introduces LC/MS system for chromatographers Agilent Technologies has introduced the InfinityLab LC/MSD iQ System that incorporates “designed-in” smart features, software and hardware developed specifically for chemists and chroma- tographers. The instrument incorporates intelligent instrument health monitoring; embedded sensors gather and display data tive surface to indicate where to place the tissue sample, a bar allowing a quick assessment of the system’s readiness, status code and tracking number. IntelliSlides automation removes and configuration. The instrument incorporates features such sources of inefficiency from sample loading, as they are inher- as a system suitability check that uses a test mixture designed ently correctly labelled, oriented properly and MALDI image regis- to permit an overall assessment of the whole LC/MS system tration occurs at the touch of a button. before the collection of data. An early maintenance feedback Bruker feature allows lab managers to plan routine maintenance on the  http://link.spectroscopyasia.com/31-072

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New MS imaging capabilities Bruker’s scimaX™ MRMS platform, as well as from the new Bruker introduced the timsTOF fleX™ mass spectrometer, which timsTOF fleX. MetaboScape’s T-ReX 2D algorithm performs includes a software-switchable MALDI source adapted to the ESI feature extraction, de-isotoping and ion deconvolution on MALDI timsTOF Pro™platform. This new, combined ESI/MALDI capability imaging datasets. Within MetaboScape, molecular features are enables spatially-resolved omics (SpatialOMx™) on a single annotated based on accurate mass and isotopic fidelity using instrument. The timsTOF fleX comes with Bruker’s proprietary SmartFormula™ and molecular information, e.g. from public data- 10 kHz SmartBeamTM 3D laser with true pixel fidelity for rapid, bases such as HMDB and LipidMaps. MetaboScape now also label-free MALDI imaging at high-spatial resolution, while preserv- offers the unique ability to increase ID scoring confidence by ing the 4D proteomics and phenomics sensitivity of the timsTOF integrating accurate TIMS collision cross-sections (CCS) from Pro in ESI mode. With this SpatialOMx approach, researchers gain timsTOF analyses. Identifications flow back to SCiLS Lab for fully insights into spatial molecular distributions in tissues from MALDI annotated molecular images. imaging, to guide 4D omics molecular expression studies, e.g. on Bruker  http://link.spectroscopyasia.com/31-073

Novel ultra-high sensitivity 4D lipidomics workflow Bruker has announced advances to ultra-high sensitivity 4D lipid- omics workflows on the timsTOF Pro and timsTOF fleX platforms using LC-TIMS-MS/MS. Optimisation of PASEF 4D lipidomics methods now enables the number of identified lipids in single- shot analysis to be almost doubled, whilst obtaining attomole sensitivity. This innovative workflow uses nanoLC-TIMS-PASEF to quantify approximately 500 lipids with very high quantitative accuracy and reproducibility from just a few thousand cells, in addition to building a library of more than 1000 accurate CCS values from human plasma, mouse liver and human cancer cells. Bruker

OMEGATOF fully integrated benchtop instrument for high-mass MALDI proteins, low-level cancer antigen peptides, lipids, glycans, CovalX has partnered with Shimadzu metabolites or xenobiotics, which cannot be observed by tradi- Scientific Instruments to offer the tional staining or labelling techniques. MALDI-guided SpatialOMx OMEGATOF, an integrated MALDI solu- allows for specific targeting of cell sub-populations for subse - tion for ultra-high-mass detection, with quent ESI-TIMS/PASEF-based dda or dia 4D proteomics or 4D a focus on the detection of large mole - lipidomics/metabolomics. cules including biotherapeutics, protein Bruker complexes, aggregates and antibody-anti-  http://link.spectroscopyasia.com/31-071 gen interactions in a benchtop footprint at an affordable price. The OMEGATOF MALDI imaging software combines the Shimadzu 8020 linear Bruker has introduced SCiLS Lab 2020 MALDI imaging soft - MALDI TOF mass spectrometer with ware, which is now integrated with MetaboScape5.0 for auto- the latest CovalX high-mass detec- mated annotations of lipids and metabolites in tissue molecular tion system capabilities. This new images in spatialOMx. This instrument has been designed with automatically matches benchtop portability and quiet opera- ions measured on tissue tion without compromising on sensi- to molecular information tivity. This linear MALDI-TOF mass in metabolomics and lipi- spectrometer combines easy trans- domics workflows, high- port and installation with the ability to lighting biologically relevant detect macromolecules and complexes pathway information using up to 1500 kDa. The OMEGATOF allows MALDI imaging. The new rapid sample introduction with a solid state 200 Hz laser and integrated imaging and the FlexiMass™ series of microscope slide-format sample targets. metabolomics workflow CovalX also supports data from  http://link.spectroscopyasia.com/31-084 www.spectroscopyasia.com SPECTROSCOPYASIA 23 VOL. 15 NO. 3 (2019) PRODUCTS AT ASMS 2019

Genedata Expressionist 13.0 latest mass spectrometers from SCIEX (excluding IVD medical Genedata have released Genedata Expressionist 13.0. A new, device instruments). Two variants of the MS SCI Bench are availa- flexible, user-definable approach to peptide mapping and ble, both identical in form factor, aesthetics and work surface. MS sequence variant analysis (SVA) reduces false-positive anno- Bench (G) SCI features a self-contained gas generator, providing tations while maximising sensitivity, enabling best-in-class a source of both nitrogen (Curtain Gas™) and clean, dry oil-free molecule characterisation—important for next-generation Multi- air for source and exhaust gas at flows and pressures configured Attribute Method (MAM) implementations. Advanced iterative to meet SCIEX instrument requirements. This is the first time that review and commenting capabilities together with insightful Peak’s validated and compliant Genius “plug & play” (no external visualisers that streamline the curation of peptide mapping compressed air source required) generator technology has been results. Further, curated results can now be easily incorporated fully integrated into an LC-MS workbench. as custom libraries and leveraged in downstream MAM monitor- The other variant, the MS Bench SCI, comes without the gas ing processes, aiding automated quantification of Critical Quality generator and provides a noise-abated compartment below the Attributes (CQAs). Increased configurability allowing customised bench. It is suitable for housing up to two MS roughing pumps. reporting and preventing time-consuming report reformatting. A Both MS Bench variants are on height-adjustable laboratory- unique integrated report approval process with signing function- grade castor wheels for easy mobility and seamless integration alities is useful for MAM deployment in regulated environments. with surrounding lab work surfaces. Genedata Peak Scientific  http://link.spectroscopyasia.com/31-085  http://link.spectroscopyasia.com/31-082

IonSense DART mass spectrometers can SCIEX Triple Quad 5500+ LC-MS/MS now use nitrogen system—QTRAP® IonSense has announced that its Direct Analysis in Real Time SCIEX has launched the SCIEX Triple Quad™ 5500+ LC-MS/MS (DART) mass spectrometry systems can now utilise nitrogen gas System—QTRAP® Ready, coupling triple quadrupole and QTRAP® and avoid the need for a helium supply. IonSense worked with functionality in a single system. The QTRAP® functionality can be Peak Scientific to validate Peak’s NG-3000A nitrogen generator implemented at any time by simply activating a field upgradable for use throughout the IonSense product line. The NG-3000A system can deliver a supply of ultra-high purity nitrogen from ambient air for DART operation in both laboratory and mobile lab facilities. The ionisation efficiency of excited nitrogen is high enough that almost all but the very smallest organic compounds can be easily ionised. Further, fragmentation is often reduced due to the lower energy of nitrogen metastables. IonSense  http://link.spectroscopyasia.com/31-067

MS Bench system with integrated gas supply Peak Scientific has introduced the new MS Bench system. Developed exclusively for SCIEX, Peak’s MS Bench SCI product licence. Increased Polarity Switching Time provides increased effi- line provides a modular workstation with integrated gas gener- ciency of positive- and negative-ion analysis in the same acquisi- ation and a sound-dampening vacuum pump enclosure. MS tion (with 5 ms in MRM and Scheduled MRM™) analysing more Bench SCI is designed specifically for use with the current and analytes in a single run without compromising data quality. There is Linear Dynamic Range of up to six orders. QTRAP® functional- ity: 12,000 Da s–1 enables rapid qualitative confirmation of analytes in parallel with MRM quantitative data. SCIEX  http://link.spectroscopyasia.com/31-076

SCIEX debuts breakthrough Acoustic Ejection Mass Spectrometry technology SCIEX has introduced Acoustic Ejection Mass Spectrometry (AEMS) technology. AEMS incorporates the Open Port Interface (OPI) and Acoustic Droplet Ejection (ADE) and is being intro- duced by SCIEX ahead of commercialisation. SCIEX intends to bring the technology to market as Echo MS. In early testing,

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AEMS technology has shown the potential to reduce screening from proteomics, metabolomics and genomics approaches into times from 115 days to 4 days for 1 million compounds. AEMS biological results. technology can also enable: up to 50× faster sample analysis; SCIEX accelerated speed of analysis, capable of up to three samples per  http://link.spectroscopyasia.com/31-077 second; low CVs of quantification (5–8 %), leading to high repro- ducibility regardless of the matrix; and sample analysis direct 2D chromatography-mass spectrometry from the plate—no LC required, eliminating carry over and errors. software AEMS technology has been conceived by the Open Innovation AnalyzerPro XD is a vendor-neutral, two-dimensional data Project, a collaboration between SCIEX and the US Department processing solution for all chromatographic-mass spectrometry of Energy’s Oak Ridge National Laboratory. Led by SCIEX Principal data. Although 2D chromatography greatly increases the effec- Research Scientist, Tom Covey, the Open Innovation Project tive resolution and peak capacity of the separation, chromato- developed the OPI, a key part of AEMS technology. graphic deconvolution still has an important part to play in being SCIEX able to effectively separate closely eluting components. Current  http://link.spectroscopyasia.com/31-078 software, which tends to deal with the data on a pixel-level, such as imaging software, no longer meets the requirements ® TripleTOF 6600+ LC-MS/MS system of being able to extend chemometric analysis to peak-level SCIEX has launched the TripleTOF® 6600+ LC-MS/MS System, data. Applicable to both 2DGC-MS and 2DLC-MS, the software and introduced Scanning SWATH® Acquisition alongside high- supports all the major manufacturers’ data formats. Analyzer Pro performance data processing with OneOmics™ in SCIEX Cloud. XD brings the same targeted, untargeted and quantitative data The TripleTOF® 6600+ LC-MS/MS system is built for large-scale processing, statistical analysis and visualisation to both 1D and 2D data. SpectralWorks  http://link.spectroscopyasia.com/31-087

New benchtop mass spectrometer Thermo Fisher Scientific have introduced a new compact, benchtop mass spectrometer, the Thermo Scientific Orbitrap Exploris 480 mass spectrometer that provides enhanced quan- titative performance across label-free and tandem mass tag (TMT) experiments, as well as access to new Thermo Scientific SureQuant methods for ultra-sensitive targeted protein assays. This combination allows researchers to conduct rapid, multi- plexed analysis of proteins within complex biological matrices.

quantification and flexible use. The key features of the TripleTOF® 6600+ include: OptiFlow® Turbo V Source: a single source for all low-flow applications, with flow rates of 100 nL min–1 to 200 μL min–1. Up to 100 Hz MS/MS scan speeds. Analyst® TF Software 1.8 has a scheduled ionisation and target TIC function, giving the user temporal control over the number of ions enter- ing the system, eliminating the acquisition of unwanted data and maximising system uptime. Alongside the TripleTOF® 6600+, SCIEX introduces the inno- vation of Scanning SWATH® Acquisition, to be hosted on the system. Scanning SWATH creates a digital data record of all detectable analytes from a sample, capturing more detail The instrument has a smaller footprint than previous generations, about potential markers than its predecessor. Utilising a sliding as well as new features to extend uptime and improve servicea- Q1 window scanned across the mass range, Scanning SWATH bility for researchers in high-throughput laboratory environments. produces four-dimensional data where the correlation between Expanded protein coverage is available through enhancements fragment and precursor provide better confidence. to instrument design and use of the Thermo Scientific FAIMS Pro SCIEX also introduced a new generation of OneOmics™, now interface to enhance precursor ion selectivity. Management of integrated into SCIEX Cloud. Customers can integrate their data this interface is fully incorporated into control software for easy into a cloud-based environment to translate big data generated integration.

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The Orbitrap Exploris 480 mass spectrometer can easily be integrated into a laboratory’s routine workflows with the Thermo Scientific Almanac web-based application, which allows users to view instrument operation and data acquisition in real time and receive notifications on the status of runs. This offers scientists the convenience of improved visibility to the utilisation of their laboratory systems, no matter how busy they are or where they are. Thermo Fisher Scientific  http://link.spectroscopyasia.com/31-074

New mass spectrometer with intelligent data acquisition strategies The new Thermo Scientific Orbitrap Eclipse Tribrid mass spec- trometer features advancements that improve system sensi- tivity over previous generations and expand its ability to mobility and IMSn experiments, extending the benefits of routine characterise and quantify complex biomolecules and biologi- ion mobility. cal systems. These enhancements are suitable not only for Waters native omics and translational research, but also for the struc-  http://link.spectroscopyasia.com/31-068 tural and bio­pharmaceutical analysis of intact proteins and their complexes. The real-time capabilities of the Orbitrap Eclipse Enhancements to Waters’ SYNAPT XS Tribrid use data acquisition strategies to enhance experimental Waters’ SYNAPT™ XS is a new flexible, high-resolution mass efficiency and ultimately accelerate tandem mass tagging (TMT) spectrometer for R&D labs focused on discovery applications. for multiplexed quantitative analysis of proteomes. Peptide spec- It provides high-levels of flexibility through inlets and acquisi- tra are searched in real-time against a study-specific database. tion modes. New technology building blocks provide increased sensitivity for challenging compounds, while improving levels of analytical robustness at superior mass resolution than previ- ous models. In addition, complementary modes of operation

Those that match then proceed for further analysis, significantly increasing the speed of analysis and accuracy of results. In addi- tion, the new system extends structural analysis up to m/z 8000, which enables the isolation and selective dissociation of protein complexes into their individual components, as well as revealing further insights about their exact structure. Thermo Fisher Scientific  http://link.spectroscopyasia.com/31-075

Waters introduces cyclic ion mobility to increase analytical peak capacity providing “clean and clear” frag- new mass spectrometer mentation data. Waters has introduced the Select Series Cyclic IMS, which inte- Waters grates cyclic ion mobility (cIM) technology into a research-grade  http://link.spectroscopyasia.com/31-069 time-of-flight mass spectrometer. The Select Series Cyclic IMS replaces the traditional linear ion mobility region with a compact cyclic ion guide. Ions traverse around the ion guide and with every pass, greater ion mobility resolution is achieved. The cyclic device provides scalable, high-resolution ion mobility separations and introduces the unique ability to perform ion mobility/ion

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ATOMIC

SPECTROLAB S OES analyser SPECTRO Analytical Instruments has introduced the SPECTROLAB S high-performance arc/spark optical emission spectrometry (OES) analyser for the analysis of metal in process control and research applications. The instrument includes SPECTRO’s propri- etary CMOS+T technology. Its high speed enables it to analyse low alloy steel, for example, in less than 20 s. Calibration is easy and cost-efficient, needing only a single-sample, 5-minute stand- ardisation. In most cases, iCAL 2.0 diagnostics ensure stable performance from then on—regardless of most shifts in ambi- ent temperature or pressure. New elements or matrices can be added via a simple software update, eliminating the need for hardware modifications. The SPECTROLAB S’s sealed, no-purge optical system maximises light transmission stability, even in the far UV. Its software utilises online drift correction and iCAL 2.0 temperature compensation for reproducible readings, even over successive shifts or maintenance intervals. SPECTRO Analytical Instruments  http://link.spectroscopyasia.com/31-089

IMAGING New look for Lumetta fixed grating on different samples, or simultaneous measurement of differ- spectrograph ent but complementary spectra such as photoluminescence and HORIBA Scientific has announced a new look for its Lumetta absorbance from the same sample. A scientific grade I CCD deep fixed grating spectrograph. The new design houses an F/2 spec- cooled to –50 °C, together with low noise 16-bit electronics, trograph with a large area sensor. It is designed to gather light produces a signal-to-noise ratio of 1200 : 1 and its deep cooling from most fibres and high angle scattering phenomena. As an allows signal integration for hours. Lumetta also offers a flex - imaging spectrograph, it also enables advanced techniques ible signal input interface, accommodating free-space as well as such as multitrack spectroscopy and fast hyperspectral imaging. FC, SMA and ferrule fibre interfaces. Spectral resolution can be With multitrack spectroscopy, multiple independent spectros- controlled from a selection of interchangeable slits. copy channels can be measured with Lumetta, either improv- HORIBA Scientific ing sample measurement throughput for similar measurements  http://link.spectroscopyasia.com/31-093

MASS SPECTROMETRY New mass spectrometers for clinical put for the analysis of human samples, but differ by sensitiv - diagnostic laboratories ity. The MD portfolio uses Thermo Scientific TraceFinder LDT Thermo Fisher Scientific has expanded its range of mass spec- 1.0 Software. Included as standard, the software provides a trometers for clinical diagnostic laboratories with the addition workflow-oriented approach to high-throughput quantitation, of two systems now listed as Class I medical devices with the United States Food and Drug Administration (US FDA): the Thermo Scientific TSQ Altis MD Series and the Thermo Scientific Quantis MD Series. The analytical solutions are designed to provide confidence in laboratory developed tests (LDTs) through a complete suite of LDT-enabled software with a laboratory infor- mation system (LIS) option. In addition, the enhanced product portfolio is designed to increase throughput of clinical diagnos- tic assays for the detection of small to large molecules within complex biological matrices. The TSQ Altis MD Series and TSQ Quantis MD Series mass spectrometers offer similar through- www.spectroscopyasia.com SPECTROSCOPYASIA 27 VOL. 15 NO. 3 (2019) NEW PRODUCTS

including an administrator console for managing user-based regulatory requirements for pesticide residue analysis, the moni- permissions, data repositories and auditing capabilities. In addi- toring for contaminants in processed foods, identifying drugs of tion, an optional middleware solution is available to provide bidi- abuse and performing impurity profiling of pharmaceuticals.The rectional communication between TraceFinder LDT Software and Xevo TQ-S cronos comes with many of the features of the Xevo the LIS. product line, including the StepWave™ ion guide for long-lasting Thermo Fisher Scientific sensitivity and performance, tool-free probe maintenance and  http://link.spectroscopyasia.com/31-095 ionisation source cleaning, a choice of ionisation sources includ- ing UniSpray™ for analysing a broader range of compounds with Waters introduces new tandem quad greater ionisation efficiency, automated start up and system opti- mass spectrometer misation provided by IntelliStart™, simplified method develop- Waters has added to its tandem quadrupole mass spectrome- ment and transfer with Quanpedia™ and streamlined data review try portfolio with the introduction of the Xevo TQ-S cronos. This and processing with TargetLynx™ XS Software. is a new, tandem quadrupole mass spectrometer designed for Waters routine quantitation of large numbers of small-molecule organic  http://link.spectroscopyasia.com/31-094 compounds over a wide concentration range. It is suited to meet

RAMAN New Raman microscope from Edinburgh Instruments The RM5 is a compact and fully automated Raman microscope, suitable for analytical and research purposes. It is truly confo - cal, with variable slit and multiple position adjustable pinhole for higher image definition, better fluorescence rejection and appli- cation optimisation. It can accommodate up to three computer- controlled lasers and has a five-position grating turret enabling spectral resolution of 1.4 cm–1 (FWHM) and optimisation over the full spectral range of 50–4000 cm–1. Up to two integrated detectors can be added, including high efficiency CCD, EMCCD and InGaAs arrays. The microscope is driven by Ramacle software which controls all RM5 functions. The software provides control, visualisation, data acquisition, analysis and presentation of the RM5 whether it is used for generating Raman spectra or with advanced upgrades such as Raman mapping. Ramacle enables sample visualisation, live signal monitoring and parameter optimisation before every measurement. The instrument status and signal are displayed and constantly updated during measurements. Edinburgh Instruments  http://link.spectroscopyasia.com/31-092

X-RAY ED-XRF spectrometer for fuel and lube oil even for minimally trained users: samples are analysed in three analysis steps, with the intuitive software presenting the relevant infor- SPECTRO Analytical Instruments’ SPECTROCUBE Petrochem mation on a single screen. The instrument has a high-resolu- ED-XRF benchtop spectrometer is designed for the analysis of tion silicon drift detector and is optimised for testing of element fuel and lube oil. The SPECTROCUBE Petrochem is designed to concentrations in the range from sodium to uranium. Its lube oil meet all relevant refining and petrochemical analysis standards. method, for instance, covers 24 elements. Its sulfur content testing of fuel oils complies with test methods SPECTRO Analytical Instruments including ISO 13032, ASTM D7220, ASTM D4294, ISO 20847,  http://link.spectroscopyasia.com/31-090 and ISO 8754. It enables a precise analysis of lube oil per ASTM D7751. SPECTROCUBE Petrochem enables a smooth workflow,

28 SPECTROSCOPYASIA www.spectroscopyasia.com VOL. 15 NO. 3 (2019) DIARY

Conferences  [email protected],  http:// of Society for Applied Spectroscopy www.geosociety.org/GSA/Events/ (SAS)/The 46 th Annual North 2019 Annual_Meeting/GSA/Events/2019info. American Meeting of the Federation of aspx. Analytical Chemistry and Spectroscopy 3–5 September, Salvador, Brazil. 6th Societies..  [email protected], Brazillian Meeting on Chemical 22–25 September, Ioannina, Epirus, th  http://www.scixconference.org. Speciation.  espeqbrasil2019@ufba. Greece. 11 International Conference br,  http://www.espeqbrasil2019.ufba. on Instrumental Methods of Analysis 17–19 October, Rome, Italy. Frontiers br/. (IMA-2019). Maria Ochsenuhn- in Materials Science & Engineering Petropoulu,  [email protected]. THEME: Synergy to Rehabilitate the 8–11 September, Denver, United gr,  http://www.conferre.gr/congress/ Innovations in Material Science.  States. 133rd AOAC International ima2019. [email protected],  https:// Annual Meeting and Exposition.  th frontiersmeetings.com/conferences/ [email protected],  https://www. 23–25 September, Ulm, Germany. 16 materialsscience/. aoac.org/aoac_prod_imis/AOAC_ Confocal Raman Imaging Symposium.  Member/MtgsCF/19AM/AM_Main. https://www.raman-symposium. 3–7 November, Toronto, Canada. SETAC th aspx?WebsiteKey=2e25ab5a-1f6d- com/. North America 40 Annual Meeting. 4d78-a498-19b9763d11b4. 23–26 September, Freiberg, Germany.  https://toronto.setac.org/. Colloquium Analytical Atomic 8–13 September, Maui, Hawaii, United 5–8 November, Prague, Czech Republic. Spectroscopy (CANAS 2019).  th States. 15th International Conference 9 International Symposium on [email protected],  https:// on Laser Ablation (COLA 2019). Vassila Recent Advances in Food Analysis tu-freiberg.de/canas. Zorba,  [email protected],  https:// (RAFA 2019).  jana.hajslova@vscht. cola2017.sciencesconf.org/resource/ 24–26 September, Sao Paulo, Brazil. 6th cz,  http://www.rafa2019.eu/. page/id/11. Analitica Latin American Congress.  1–6 December, Boston, United States. [email protected],  https:// 11–13 September, Brescia, Italy. VISPEC Materials Research Society 2019 Fall www.analiticanet.com.br/pt/perfil-do- Conference on Emerging Trends in Meeting (MRS 2019).  https://www. evento. Vibrational Spectroscopy.  http:// mrs.org/fall2019. vispec2019.unibs.it/. 24–25 September, Graz, Austria. 9–13 December, San Francisco, United International SAXS Symposium 2019. 15–20 September, Gold Coast, Australia. States. 2019 American Geophysical  https://www.anton-paar.com/tu-graz/ NIR-2019.  [email protected],  Union (AGU) Fall Meeting.  meeting- saxs-excites/. http://www.nir2019.com/. [email protected],  https://meetings.agu. 24–26 September, Amsterdam, org/upcoming-meetings/. 15–19 September, Cartagena, Colombia. Netherlands. 10th Workshop on th SETAC Latin America 13 Biennial Hyperspectral Image and Signal 2020 Meeting.  [email protected],  https:// Processing: Evolution in Remote 12–18 January, Tucson, Arizona, United sla2019.setac.org/. Sensing-WHISPERS.  http://www. States. 2020 Winter Conference on 15–20 September, Sitges (Barcelona), ieee-whispers.com. Plasma Spectrochemistry. Ramon th Spain. 4 International Mass 29 September–3 October, Portland, Barnes,  [email protected], Spectrometry School (IMSS).  United States. 2019 Materials  http://icpinformation.org. [email protected],  Science and Technology Conference 29–31 January, Ghent, Belgium. https://4th-imss-2019.es/. (MS&T19).  [email protected],  16th International Symposium 16–18 September, Melbourne, Australia. http://www.matscitech.org/. on Hyphenated Techniques in International Conference on Materials 6–11 October, Mendoza, Chromatography and Separation tech- Science and Engineering 2019. Argentina. 15th Rio Symposium nology.  https://kuleuvencongres.be/ Rakshith Kumar,  rakshith.kumar@ on Atomic Spectrometry.  htc16/. materialsoceania.com,  https://www.  [email protected], 16–21 February, San Diego, United materialsconferenceaustralia.com/. https://www.15riosymposium.com/. States. 2020 Ocean Sciences Meeting 17–20 September, Santa Rosa, 9–10 October, Coventry, United (OSM).  [email protected],  Argentina. 10th Argentinean Congress Kingdom. Photonex Europe 2019. https://www2.agu.org/ocean-sciences- in Analytical Chemistry.  https:// Laurence Derereux,  ld@xmarkmedia. meeting/. www.facebook.com/caqa2019/. com,  https://photonex.org/. 17–22 February, Anaheim, California, 22–25 September, Phoenix, Arizona, 13–18 October, Palm Springs, United United States. 2020 American Academy United States. 2019 Geological Society States. SciX 2019 Conference (formerly of Forensic Sciences (AAFS) 72 nd of America (GSA) Annual Meeting. FACSS): Annual National Meeting Annual Scientific Meeting.  https:// www.spectroscopyasia.com SPECTROSCOPYASIA 29 FREE SPECTROSCOPY REGISTRATION asia

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This essential knowledge briefing provides an introduction to the use of ICP-MS for nanoparticle analysis and how the technique works for nanoparticles. The briefing advantages, as well as highlighting practical applications. The briefing goes on to outline the parameters that affect performance and how to get the best results and looks at some of the challenges of working with ICP-MS and how to address them.

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