Theory and principles of NIR spectroscopy Vol. 14 No. 1 February/March 2002 ® WILEY-VCH [MWPablications EUROPEDesigning Reaction Cell ICP-MS Tat ety CCollision/reaction eel ICP-MS (CRC-ICP-MS) is & technique that has generated great interest in Jaborazories that undertake both researc and routine analysis. New developments in CRC-ICP-IS {instrumentation have made the technique applicable toa much wider range of sample types than was previodsly possible. A welldesigned CRCICP-MS Instrument offers tremendous advantages over conventional ICP-QMS for the removal of spectral Interferences in complex, high matrix samples. Unt now, GFAAS has remained the techaigue of choice for the trace and ultratrace measirement of elements such as Fe, Gr, Zn and Se. These elements suffer from Spectra inerforences in difficult sample matrices sch as wastewater, linia and foodstufls that con compromise reporting limits. The Agilent 7500¢ Octopole Reaction System (ORS) ICP-MS has been designed spectieally for these difficult applications, enabling lab to take advantage ofthe dramatic gains in productivity as result of moving from GFAAS to icp Designing CRC-ICP-MS for High Matrix Samples [eis relatively eagy to design a CRC-ICP-MS system to handle ultra clean matrices such as semiconductor samples. Designing CRCICPMS for high matrix samples Star more enging and Here are oo ey ‘The sample introduetion systom, ICP and interface rst be robust and designed to ensure complete tatrie dissociation. The ion lens system must ao be able to routinely handle high matrix samples irithont the need fr frequent cleaning, “The ell design and reaction gases used muse be able to effectively remove interferences in unknown, ‘arighle sample matrices without risk of forming he, unpredictable interferences due to reaction svith the sample matrix. There should be minimal need for optimization of cell parameters for dierent sample types (since the sample matrix is varlable and often unknown), ‘ving met both of the above requirements with the ‘7500e ORS, Agilent has developed an instrument that is opening up new applications to ICP-MS. Sample Introduction/Ion Lenses The 7500e feabures a sample Introduetion system, ICP and ion optic fully optimized for high matrix samples: + Low sample uptake (300-400uL,/min) - reduced plasma loading - more plasma energy for optimum sample matrix dissociation «Agilent High Solids nebulizer maximm tolerance ‘hia dissolved solide http://wwwagilent.com/chem soy ng 82 + Peltier cooled, double pass spray chamber = double pass design and cooling reduces plasma loading more plasma energy available for sample matrix dissociation 2TL2MMs RF generator -produces a hotter, more efficient plasma than the 40.68MHz plasmas. typically used in ICP-OES Offaxs ion optic - provents any residual sample matrix from reaching the reaction cel, ‘This optinized design has produced a robust system with excellent marie dissociation charaeteristis, ‘esuling in low levels ofboth oxide and other matrix Incerfererces-5 times lower that fypiealy observed In ICPAMS. As a result, the ORS does not have to reduce incerferences by as much us the reaetion cells in other CRCICPMS instruments The Octopole Advantage COctopoles have higher ion transmission than hexapoles for qudrapotes, but the main advantage is small size ‘The octopote in the ORS has an internal diameter (LD)of only 4.2mm, whieh means small cell entrance and exit apertures zum) ean be used. Consequently, the ORS zeit operating pressure, at 2050niTors, is significantly higher than other eystome. Aa a result, very high reaction efficiencies are achieved with low Tenediity aes such as Hy and Ho, For high matrix ‘samples, this i a key benef: light gases -in both reaction mode (H,) and eolision morte (te) - react twith the interference - not the sample matric. This is A disadvantage of more complicated, reactive gases such a8 Ny that also react with the sample matrix. "Though reactions ean be controled using & scanning or dynamic cel, this requires significant optimization land is highly matrix dependant and isnot suited to tunlcnowr, variable matrices, The nomscanning, oF passive ell used in the ORS is much easier to set up tnd its optimization is largely matrix independent; & ley advantage for a routine lab running mary alierent sample types. Used predominantly in cllision (He) mode, the ORS removes interferences due tothe fact that polyatomic Interference, larger in eross vection than a monatomic finale ot the same mass, undergoes more colisions inthe col and loses energy, Eneriy disrimination is then used to prevent the interference from entering the anelyzer. The ORS efficiently and reproduelbly removes interferences, regardless of sample matrix, ‘The Agilent 7500e can be considered a high throughput replacement for legacy GFAAS instramentation in the ‘environmental, eliteal and food industeies. Agilent Technologies ‘dreams made real PASTLINK | CIRCLE 001 FOR FURTHER INFORMATIONEDITORIAL New people Last issue Tannounced the start of a new column, om refer fence materials, and this issue sees the Gist of these coamns, oluimn Editor fon page 26. I know that Peter Jenks, the would be delighted to receive feedback from you, so please do fel free to contact him. ‘This isue I have a further announcement to make [ am delighted that John Chalmers has agreed to commission ati- dles for Spectroscopy Farpe. John worked for ICE for many years and now runs VSConsulting. He has extensive experi= ‘ence in many areas of spectroscopy. He has recently been one of the evo, along with Peter Grifiths,Faitorsin-Chief ofthe ve-volume Handbook of Vibutional Spesrsapy published by Wiley. Iam sure that John’s input will soon stare to provide a wider range of articles for us all hope that you will ll excuse some reminiscing, but {am particularly pleased that Joka is involved with Specoxopy Europe because of his links with the late Harry Wilis. As many of you know, Harry was one of the original eciorial team on Eurpe Spectroscopy News, the Forerunner of this publicaion. When I frst met Harry, John Chakners part of | Hiarey’s eam at ICI in Welwyn Garden City. It seems fiting that John will be providing some of the input that Hany did q Kad Sprrcony Heep 4 200) RM report Finding the right Reference Material or Proficiency Testing product can be difficult. Sometimes searching for what you need can seem like drowning in a sea of information. It’s not surprising: reviewing information from more than 400 producers of CRMs and PT programmes takes skill, patience and time. ‘There is a better way: the RM report. A bimonthly newsletter that aims to provide you with information you can use, when you need it, Edited by a team with more years making CRMs and working in the CRM and PT world than they care to admit, they know what is important, and what is not. Visit www.rmreport.com and sign up for your sample copy. Finding out about RMs will never be the same again! RM report, 6 Chariton Mill, Charlton, Chichester, West Sussex POI8 OHY, UK. Tel: +44-(0)1243-81 1334, Fax +44-(0)1243- 81171, E-mail: info@impub.co.uk. PASTLINK | CIRCLE 002 FOR FURTHER INFORMATION 3EUROPE Vol. 14 No. 1, February/March 2002 ISSN 0966-0941 3 Editorial 28 Books Books rvicwed and rived 6 News 29 New Products 4.2. Theory and principles of ear 3B Applications infrared spectroscopy Prodi Barou Th 3 Technical Literature 20 Tony Davies Column eae) 40 Spectroscopy Forum CO ee AQ) Aeversiersindex 28 Menge ee Publisher Jan Michael Gua rict@spcroopeope con) Advertising Sales UK and Ireland Tan Michael rope, 6 Chaion i ‘pecotcopyetrope com Outside UK and USA Anne Anders Front cover EUROPE se Martina Blum st PWILEYVCH MBs Wey VCH Vers Gab, Postel 10 Desist Weshein, Gesnary Tel sd wleyae USA controled crstion jour, pubis seven tnt a yea and aval nnifer Yomogida aliingindicual in Europe, Ove con suverbe othe te of ncladed) for the seven tues published in 2002. Al paid subscrip son European Medi, Pruncyard To 1 ton emus ould be addrncd copy Eorpe, Wiley-VCH Verlag Cab 199 Sout com Avec Sute S10. | poc rte, 081 Wenn, Germany 379-66, Foe 3, mit. | © Spectroscopy Europe 2002 sexnier@husons. A is ered. No pat fit publication maybe repre stored in a ee Paid Subscriptions for tanned, any form or by any me "inca, photocopying, recording nord Se ov othe, eto the pe peon ofthe pbbiher i wring zt Speinsopy Eunpe isa joint publication of Wiley-VCH, Powtich (YY) GE DRibiicati 101161, 69451 Weinheim, Germany, and IM Publications, ublications | ¢ Charlton Mill, Charlton, Chichester, West Sussex POI8 OHY,UK. eft 4 Pinned inthe UK by Century Web Offer, Peunyn, Cornwall. Iagescting by PPG Ds ‘Pot, Portsmouth, Hampsire, UK,We've Raised the Bar... Ce eee cece Cree OS mec) Oregon Se ee) Peewee) asc) ie eae) Tutorial Movies Bring all of ycur data together fo make Ceca See e e| ne Come See us at Analytica Booth C1.540 Prenaena Peer) In Spectral Software & Databases. - KnowlItAll™ Informatics System ‘PASTLINK | CIRCLE 003 FOR FURTHER INFORMATION matics. bio-rad.com/se Informatics Division Sadtler Software & DatabasesChair at York Dr Jane Thomat-Oates has been appointed to 4 new Chaitin Ana veal s inthe Department of stry at the Universiey of York, UK. She is curendy Senior Lecturer in Chemisty and Biomolecular Sciences Centre for Mass The new Chair at York was won through a national competition and will be sponsored by the Royal Society of Chemistry and che Engineering and Physical Sciences Research Council (EPSRC), together with support :0 the value of £1.4 million from industria partners Dr Thoonas-Ouates i a bio ‘cal mass spectromerits mich of her reseatch is focussed on the study of plant-micrabe interactions, in particu lar those that offer natural alernativ to the use of fertilisers and pesticides, The rapidly expanding field of pro teomics fe nares in much of her work, and she will be working with col- leagues in Chemistry, Biology and Computer Science to develop and imple teomict applications. Miniature mass spec De Seeve Taylor, ofthe Univenity of Liverpool's Solid Stare Election Research Group, in collaboration with Professor Richard Syms and r x Imperial College, London, UK, has developed a miniature quadrupole mass fier based around fibre optics and sil technology. Te clectromagn field is created by optical fibres coated spectrometer fully assembled with ion source and detector on 70 mm vacuum flange, along- ide a £1 coin (22 mm diameter) to show the scale, in gold. 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Which 2G est in monitoring metallic and Life Sciences sector. 4 www. an previously achieved : SSS Se eee ied that chete is poten ieee ei ee ete en all Pe at on ae ie cn ey to the use of non Borie et meen arc Cor eT eros BRE wafer surfaces and final compo- queting magnet trom Oxtord hem nents. # www.agilent.com/ Instruments Superconductivity, pee nthe pr Gener RR eer ited ‘ ieetineernrrne eter rani i a alicon fam David James has joined Jobin facility at the University follow-| os in pais ech CC ee Sec eey ina V-sho ve cron ee eka eens inad etch pirottie sear es ee - ‘ one i cerita Sting ot ie ane a secon wich a space Keren eee et se cisunce ORCI LaLa me eer ieee ena ae termined by spa ocd co TC CLO RE SrPee ecu ehY afer. The res Roa Modgraph Consultants to co- group GeneProt, and Micromass| ne aranged in single ell operate on Modgraph’s chemi- parent Waters will Buy Up to $10] Ce Det sh al ae aed Instrument Levee ne i men tenet Pico eC nn penn sales onthe up = ageweodeaenes pariah dustry is fe ow ar [lr define! tel a MEL OR cried See Ra atm TA aay Saou BC Eo Poe ora ee once Teo] eure cer) etc eye ‘September 2001. Operating prof- its in the same period went from| Rie err cues Rrccuncra 15 January f com. Paton eee BN diverse ma nic condition Jannounced that they will inte- lowdown in PRET grate Advanced Chemistry 2. instromtn ved to how ACS SUE ae eee f ch in 2001. £ Preurneere Cnn g > of intromenss tor CES ee eT Ch, ine REE provide an enterprise-wide, ana spectrometers, microarray ud IEC! led ies sof mee an SDit Ch cal industry. Novartis will be the Remspec have received a patent 002 di PREM first company to implement a (US Patent 6,310,348) for a fibro| f PUREE clobal spectral data manage- optic system for cleaning valids- coho TSC eae ame ne et een Bae le 2 Pier ena anenm nner cmmEnCr LTCC ae mcrts : ie eae eae sae eeeapmeprerrrimr rye nner t Perr teem CEN reer Accurate mass [aAaeereeinaa Herein arn A fs iy cae ; r oan tere 1 : PrP Ig eT arr ane nennoar Ur tcl Une cout nc oS eam ee Rtn arn Haya abled elite everett ad Chania! aad socknicl ace RA Annee aa peepee RSS : rapier Strabane barony bers ene } co Pecrepreerie ni sa ba son nnenMEr er eeryer nc! wen eric someer nee re ma oat grass ‘ ARBRentCo) tee caChoice of operating modes: rote Ree CE una mel UE ert measurement with password-access security feawre BSR mee Meee lice) meee Pee Cd Auto Recognition Accessory System. : eects tt se) Micreased S/N ratio specification ae oe a age Ue)I'you would like to take pare in this collaboration of require father infor- mation, contact Dr Tony Bristow at LGC. tony brinow(@lge.co.uk. Proteomic screening for ovarian cancer A paper published in The Lane describes a tensitive and non-invasive computer-assisted technique which assesses proceomic patterns in blood and could be a sep towards effective screening for ovarian cancer, Detection of early-stage ovarian cancer is poor, and the disease is often deteceed lace stage when five-yeer survival i only around 35%, Pathological changes within the ovaries might Ee edected in proteomic patterns in the blood; Emanuel F, Peericoin Il from the US Food and Drug Administration, and colleagues from the Natonal C: Institute (NCI and Corrlogie Systems Inc., Bethesda, USA, developed a bioinformatics proces to identify pro- comic pattems in blood that could dis- inguish malignant from benign unui within the ovary Following analysis of blood proteins with mass specerometry, a new algo- rithm war Geed to identify the key diagnostic pateom. In 50 women with known ovarian cancer and 50 women withoue disease enabled the ereation of distince proteomic pate cerns that distinguished cancer from non-cancer. The discovered pattern twas then used co classify an indepe dent set of 116 masked bood sample 50 ftom women with ovarian cancer, and 66 from unaffected women of ‘those with non-malignant disorder. The compucer-generated algorithn: identified a pattern that, in the initial asesment, completely seprepated cane cer from no tory pattern co ovarian cancer eases in the masked set, including al 18 stage L cas. OF the 66 comes of non-malignans disse, 63 were recogais being cancer. This result yielded 2 sensitivity of 100% and 2 specificity of 95% (i.e. 5% flse-posi- tive resus). www thelancer com, Stainless steel corrosion Corrosion of sinless serious problems. Te is highly localised snd apparently random. Pits can dell, through a substantial ehiceness of steel in a relatively short time, and they can ‘cause leaks of act a8 point fom which 10 cracks can initiate, In the manufsceu ing process, iron is alloyed with chromium. As the sceel coo, sulphur rich impurity particles form which solidity ara lower temperature than the seed ‘A team at Imperial College, London, UK, has used focussed ion beam see” ondary ion mass spectrometry (FIB- SIMS) 10 study the region around these impurity particles. This hes been found to have significantly less chromium than the rest of the steel it appears that during cooling the impurity particles “suck” chromium out of the steel around them, creating a small area that is not ssinles. This research i reported in the 14 Febraaty iste of Necwe. $ sonw nature.com, Be wwwieae.uk, Public awareness ‘The European Commission, Research Directorate Genenl has Ince ell for proposals for Raising. Public Awarach of Sccoce and Technology The deadline is 15 April 2002. Pabicswareness/homs hen Sw cowlislu/scienceweck, improving@ecec int NIR award The fine Biichi NIR Award, worth $5000, has been made to Jim Drennen TIT and his group at the Schoo! of Pharmacy, Duquesne University Piasbargh, USA. The award was made for bis work on the problem of moni- toting powder blend homogeneity in the mixing process of drug material Jim Drennen and his team devised an [NIR-based method for monitoring the proces using spectroscopic and imag ng technigies at the same time, Te enables the optimisation of both the mixing quality and the duration of the ‘mixing process. Furthermore, the residual inhomogeneities are quantified and their spatial distabution becomes visible Jim Drennen receives the Buchi 2001 NIR Award. From the left: Tom Kapral (Biichi, USA), Jim Drennen, Arwa El-Hagrasy, Hanspeter Kellerhals (Bichl, Switzerland). Entries are invited for the 2002 Buchi NIR Award, #7 3 bbuchi.com, EU science prize The Descartes Prize, worth €1,000,00¢ is the EU's top science prize, and entries need to be in by 15 March 2002, The Descarces Prize is ‘open to teams of scientists who have achieved outstanding results in European collaborative research pro- jeas. Entries can be from any science field, and ae not limited to EU-funded research projects; collaborations involv ing teams from outside the EU a0 as ligible. fy worw.cordisiu/descarte, HTC award During the 7th Tnterational Symposium on Hyphenated Tech- niques in Chromatography and Hyphensted Chromatographic Analysers (HTC-7) held in Bruges, Belgium, fom 6 to § Febrvary, the HTC Award was presented to Dr Aviv Amirav for the most innovative paper fr poster conttibution at the meeting. Aviv Amin is Profesor of Chemistry at Tel Aviv University, lac “The award was based on cwo consti= butions: “A New Approach for Pat Sandra (right), presenting the HTC Award to Aulv Amirav. Electron lonization LC-MS" and ‘Supertonie GC-MS", In the LC-MS, the mobile phase is vaporised at atmos phetie presure, expended through supersonic cozale into the vacutam sys tem as neutral moleccles. ‘The vibra sionally cold molectles in the super: sonic molecular beam ae ionised at 7 cV clectons in a By-throvgh El ion The HTC Award is sponsored by Ehevier Science. More details on Aviv Amicaw's research can be found at www ca.c/chemisty/amniayAlmegay a real difference in Dispersive Raman analysis. COMPLETE SYSTEM INTEGRATION AND AUTOMATION FOR EASE OF USE. 2 whole crop of uncommon features to boost your productivity, libration, alignment, laser switching and sting control keeps you focused on getting results, not tweaking knobs. For total system Nexbilty, Almega integrates both a true confocal microscope and fullsize sample compartment to accommodate any application. OMNIC" software ties the package together with an easyto-use interface, full contol of system components and real-time experiment feedback. OMNIC can even help you identify anions yo aes oo opt PP Raman analysis. Visit vnww.thermonicolet.com ~ Almega Dispersive Raman System to find out more. 90 ” ‘Thermo Nicolet, 5225 Verona Road, Madison, WI 537314495, 53-8132 oF -608-276-6:00, Fax: 1-608-273-5046 peep 5 Nicolet Pea a ere)NII SPECTROSCOPY Theory and principles of near infrared spectroscopy* Franklin E. Barton, IT 30604-567, USA History The history of near infiared (NIR) begins in 1800 with Herschel"? His ‘experiments to find a way to filter heat from a telescope demonstrated that there was light radiation beyond what ‘we know a the visible spectrum. This discovery was largely ignored for the Detter part of a century and it was even longer before modern instruments ‘were ured to acgutice spectra. In the rid-1950s Wilbur Kaye with Beckman Instruments published two papers which pue NIR spectroscopy on a firm Bosna" These manuscripts described the ‘instrument andthe theoretical basis for the spect in di- and tr-atomic mole cles fom group cheory and selection rules The NIR. was not viewed as ‘containing relevane structural informa sion. The separation of NIR.ffom mid IR. was forther enhanced when com- ‘mercial instruments appeared combin- ing the visible (wis) and NIR from Perkin-Elmer and Cary. The rationale wat to get the most from sources and Setectors rather than to build an ins ‘ment that could be used for the whole vibrational spectral region. ‘The eme gence of NIR into the analytical world 6 an accepted technique begin with the work of Karl Norris of the US Department of Agriculture, Agri cclkural Research Service in the early 1960s.47 This was followed by che USDA/ARS National NIR. Research Project, which developed into a world- wide network of collaborating labora tories, This rerearch project’ efforts culminated in the publication of Handbook #643 and two AOAC International Official Methods." From this point NIR spectroscopy flourished and expanded well beyond the agricultural realm into pharmaceu- "Dhis article ie reproduced from the Proeeings of the 10th International NTR Conference with permission of NIR Pullin. 12 © specroicony Rarope 242 tials, industrial, provess control, food processing, remote imaging spec twoscopy and other diverse applications Vibrational spectroscopy "There are many good text books on vibrational spectroeopy and the is in the References reflects both my year inthe area and my book shelf“ The recently published compendium by Ghalmecs and Griffiths and a new Paltion of Wiliams and Nori are she mos up-to-date references svalable'™™ on vibrational spectrtcopy and NIR, respectively. For anyone jos fo use spectrotcopy, any general text, ‘wll sulice to give you the perinent Information to understand the eechnol- ‘ogy. For NIT, some ofthe bes soiree of information and specifics abost applications can be found ia the Proceedings of the series of International Conferences on NUR Spectroscopy; several of them are avail- able som NIR Publiations (www.nie- publicstions.cor) There are two Laws which govern the basics of vibrational spectroscopy, “Hooke’s Law” and the “Franck Condon Principle”. Hooke’s Law (equation 1) states chat, for a simple wo body harmonic oscillator, the fre quency ofa vibration (¥) i equal to the reciprocal of 2 kimes the speed of light times the squate root of the force con stant (5% 10? dynes cm?) times the sum ofthe to masses divided by theit product, Stacmy-1. [mem gy (oem Ym ° Hooke's Law can be used to caleu- late the fundamental vibrations for atomic molecules in the mid IR, but the NIR is comprised of combination bands and overtones. If everything were simple, NIR bands could be cal calated from combinations of the mid JR fandamentals and 2, 3, 4 etc. times ISDA-Agrialtunal Research Service, Richard B. Russell Agricultural Research Center, PO Box 5677, Athens, GA fundamental Gequency to produce the overtones However, things ate not simple and so we need to understand how the Franck-Condon Principle given below applies to NIR spectroscopy. Franck—Condon principle “When a meal vibrates, the prob iy of nding 0 given atom certain point ie invrely prporional mits veloty when it eat that point. Therefore the atoms in @ bing molecule spend most of ther sine in configurations im which the kinetic enepy 1s low-—that , the configurations in whi the potential ene i nearly identical with the total encgy, oF atthe inteeton ef the vibrational energy level withthe potential energy trfece of the molecule, Ths the ‘hoon is most likely 1 be absorbed when the mudi oe etaoney o are moving slow ly. Furthermore, the excitation resulting from the abiopion of the photon cama be transfered immediately 10 the nuclei, The ce wll here tend 1 continue moving slowly immediately after the absorption pres, Thus ith excited state the muceor fonfiguration also tends to be dose 0 the tinteiecion of the vibrational energy fevel with the exited potential energy suice. ‘Therefore tnenstions tend 10 take pl between vibrational Ieaels in which the rear configurations re the same ins book states, and they tend t0 occur when the nuclear kinetic energies are small.” Reproduced fiom Reference 19. Thus, thete small variations give rise to anharmonicity, which causes the combination and overtone bands to appear at imprecise muleiples of the fundamentals. The more vigorous the vibration the greater the anharmonici ty. One of the best examples is the water molecule. ‘The principle fanda~ rental vibrations of water are shown, in Figure 1. The combination band of water which occurs st approximately 5150 em" (1940 nm) is thought to arse from the asyrametrical stretch at 3756 cas" and the scissoring bend at Spectonopy Haepe 4 0)suc 1. ase itt Ag ean SO Windows® Direct Why Input Data When Your Balance Can Do It For You? @ No softwere instalation required — Included as standard on ‘analytical and top-oading balances © (No aditional cast for data transmitting function — Simply connect eptional cable © Eiminates data input error ~ No compromise in data security © (No limit to potential applications and no software conflicts ‘Windows Oret was recognized as the Outsterdng ‘New Product June 2000 by the intematn Sociaty af Weighing ed Meseuring. The award wining Shimadzu Windows Direct function offers numerous time saving and data assurance advantages not available on balances from other cormpanies. Installed as standard on AW/AX/AY analytical snd BW/BX topoading balances, this exclusive innovation enables direct access to any Windows pplication software on)» an IBM compatible PC. Shimadzu analytical and {oploaing batoes wih Wiaowe Ores LP. gl GMP and ISO compan ad also festure ful cians calibration, clockcal function, unt conversior, speci - ‘gravity measurement, piece counting, analog display, \a and check weighing For more information vist our web site at wow.shimadzu.com ‘We invite interested distributors to contact us. i dealersNET SPECTROSCOPY YW V Symmetrical strotch Asymmetialstreton iesoring Figure 1. Fundamental vibrational modes of water. 1596 can" (6265 nm), ie. 3756 + 1596 = 5352 em! (1868 nm). The lage dif ference between calculated and observed is mainly due to hydrogen Toning in bulk water [the fandamen- tals are measured in very dilute solu- tion, under these conditions the absorption is observed at 5279 en (1895 nm), In bulk water the funda riental have been estimated to be 3500 cay"! (2860 nm) and 1645 em" (6079 sm) giving a calculated position of 5145 cm (1943 nm). The same typet of calculations can be made for the CH strech, NH stretel, C=O aud C-O-H which along with O-H stretch comprise the bulk of NIR active vibracional bands. Instrumentation Ie my carly days of NIR spece croscopy instruments were not cm puter contlled and in some sys sm ler bat arder to use tan the modem Speczometer we use today. The fist Yi itsurnet fused wat Beckman. DU, which did not even have « recorder to plot the spectrum! For looking atthe mid IR the Perkin- Elmer Tafacord was the fise general purpose IR spectrometer. The Cary 14 feat he fine recording NIR instrument I'ived. This instrument was the one Kad Norris wed in his research come bined with a Hewlet-Packaed cleus tort do the static, ater replaced by In recent article, Tony Davies detailed the history ofthe many insta tment companies that produced or have produced NIR instrumentation. Throughout the 1990s the main retearch instrument was dispersive tmonochromator and ll i Only the ames have changed. Like al indus tres, the instrumentation industry for NR spectoscopy underwen: growth, equisiions and mergers. Figure 2 {Geom Davie’ 1999 ail) shows who Became whom and approximately vwnen the changes took place and the She in the aril ls the prominent, 14 smanufictarers of instrumentation both in the NIR and mid IR. As the 1990s fame fo an end the NIR community ‘vas sill heavily into dispersive inser sents and the mid TR. was cotlly into FFT instruments. There are reszons for ‘his diference of perspective, For many years che agricultural conmamunity used NIR to measure compositional analysis cf agriculeural commodities and were concerned with taking the spectrum of series of samples tothe same exacting specifications. Those in che mid IR community were interested in taking the bese spectrum of the analyte. These to positions were somewhat mutually ‘exclusive and romain so today. The NIR user i sil “model” and "“Satisti- tally" oriented and the infrared ser is sill concemed with functional groups, resolution and spectral interpretation. Jn the United States our aborarory has been the only NIR group primarily concerned with interpretation. FT- Raman ie quickly bridging this separa Tarared Engineering| tion. Ie “NIR pling with the information content of mid IR satisfies both communities One additional aspect has also remained constant. In 1990 we were asked (o say where we wanted to see technology head, both those areas we would research and those requiring input from instrument and sofeware makers. [n an article for the cate of use and sam “Spectroscopy Acros the Spectrum” meeting, 2 system of interconnected instsumentaion was described (Figure 3). Tie goal hss lxgely been accom= plished due in great measure to local trea networks and PCs, Currently in ‘our system we can accomplish this ase fom any PC to any of out instruments, aci08 specuometer sypes, manufictarer fF sofware application, The modera laboratory of today is pretty much as we predicted in 1990. The “LAN” hus replaced the term “HOST”, but the rest is 38 shown in Figure 3. The indi- ‘vidual insruments all have their own, data sation (DS) and multiple experi- ments can be called up from remote locations. Its important chat data can bbe moved from one sation to another. Today we ean even mionitor and con trol experiments fom home. The sys tem ave currently have in place consist: ‘of Microscopy (all the way fom UV co mid IR and NMR), NIR, FT-IR, FT- Raman, UV/is, Chromatography, MS 1d the reference laboratory data s- tions, All the peripheral devices found sround the "HOS Scan be found somewhere on the “LAN”, Some of the "that exist today for NIR instrumentation can fanremnoe a — | Labor Mint [LT Industries] Brimrose } (atesee} ——— yor} —— ie ee wel [Teestod} “PE ess Teeatol ovate | een} — Aim} ——— i Tecnicon}- ——‘sranotuobbo} — "p= ‘Bahler} —‘Bachij— 1970 1980 1 2000 Figure 2. History of NIR instrumentation. Taken from Reference 21— ‘oduced by permission of NIR Publication: srecrscopytaape 4/1 282)oc Aosorton Just There, that’s all the training you need. ‘Walk up to the AAnalyst 200 and let the touch scroen guide you through everything from setup to analysis. It practically tolls you what to do—ard in your own Janguage. All instrument controls are right thero on the screen, available at your fingertips. Rven troubleshooting and repairs aro easier, with quick-change parte you simply snap out and snap in. No service visit, no down time. As rugged and reliable as ever, our newest AAnalyst is a better way to do AA. Experience it for yourself, Talk to a PerkinElmer inorganic analysis specialist today. US. 800-762-4000 (+1) 203-925-4800 CIRCLE 008 FOR SALES CIRCLE 009 FOR LITERATURE Renee‘MICROSCOPY IN| 1A SPECTROSCOPY [uvivis} “e os, HOST or waren I Tom soins Figure 3. The 21st Century laboratory as predicted in 1990, Taken from Reference 22. yatain many NIR. instruments. The Grain Inspection Packers Stockyard Administration (GIPSA) Federal Grain Inspection Service (FGIS) maintains lover 125 instrament in their network Which monitors grain quality all acros the United States. While networks ‘come in all sizes and levels of diversity, wwe have managed to make them func tional to serve agriculture, Many of the networks of instruments are in-use by regulatory agencies by numerous coun- tries and the results are nor published in the Titeratore, However, some of the findings of one such networks in Europe have been published.#+2* ‘These authors disewss the necwork in Belgium and how calibrations are transferred from one instrument to another. In this ase the software used and the procedures followed are those ff Shenk and Westehaus2” When the 1990s began, dispersive instruments were the principle tools tused for NIR research and for spec- troscopy in agriculture, Major manu- facturers included Foss NIRSystems, Bran*Luebbe, Foss Grainspec and “Tecator, which eventually became part ‘of Foss. The instruments produced by these companies were the workhorse instruments for sgriculeure and the instrament that formed numerous for= age and grain networks in the US, ‘Burope, Australia and Asia, The intra ‘ment has remained unchanged, but the sampling accewories have been greatly augmented. These sampling devices, ew to NIR, would be “at home” in visible and taditonsl IR laboratories. ‘This is particularly crus for fibre optic 16 probes and liguid sample devices. In the 1980s our only choice was a ‘ground szimple ina small cup in 2 spin~ ning device. The improvement in sig- ral-to-noise (S/N) allowed non-spin- ning devices with unground samples :0 yield the same spectral results. Fibre ‘optics penmited sampling of bulk con- tainers and in-line processes. Small ineeunents were also to be found for companies like Ocean Optics [Brant Lucbbe introduced an FT-NIR and an Acoustic Optical Tonable Filter (AOTE) insteument that gave them perhaps the broudest base of NIR.tech= nologies. They were joined by others, Biichi, Biihler. (now one company) and Bomem for FT instruments while Brimrose and Rocemount introduced AOTF instruments. The diode array spectrometer was introduced about mid-way through the 1990s, The Perten DA 700 and che Zeiss Corona spectrometers are two insruments that ean finetion in the processing arena ‘with “no moving parts”, The Zeiss Corona has recently been mounted ina ‘combine by 2 major harvesting equip ment manufacturer for in-field use. ‘The ATR System of Analysical ‘Specual Devices aso broughe another sid TR. technique co NIR. In the aid 1990s the NI equip ment caught up wich mid IR in anoth- cr way, Perkin-Elmer introduced the fine solely NIRFT-NIR. microscope. Maicro-spectroscopy usually thrives oa formation content” which is oft lacking in NIR spect. However, the combination with an FT instrament ‘could provide 2 unique system for cer tain purposes, The Geld of FT instru rents has expanded during the las five years. The major manufactures all hhave an initrument at this time. The Perkin-Elmer instrument utilises a ‘methane gas internal reference and software, which cap create “vietual instruments, easing calibration transfer problems, The Bruker insrument has 2 sample wheel which pemnuts molriple samples (4 for small cells, others as designed) and since it is posible to se boti the ieternal integrating sphere or the external InGaAs detectors one can theorevicaly sequentially obtain both the reflectance and trnsnitance spec- tra on the sme simple, However, set ‘up limitations in the software for the ‘wanamission system require modifica- ‘ions before this technique can be used ‘The new Thermo Nicolet Ancaris instrument offers 2 modular approach to experiments by replacing sampling modules, As stich thew new instru ‘ments promise co enhance what we have traditonally done with NIR and ‘open new visas for research and indus- trial applications, Along with all chese new instruments comes new chemo- rietric software for eslibration and ‘model development. Chemometrics ‘When T began in NIR spectroscopy, Mubiple Linear Regression was the technique of choice to develop models for prediction as well ay for kinetic studies. My easiest ventuzes required "punch eatds” and dhe [BM 1620 com- Specromopy Bop 4/1 20m)Coa oes UV - Universal and Versatile. Universal plugs for globetratiers The broad range of products and are what our UV systems for accessories allow routine as well various applications are for the as high-end applications, analytical world: universal, versa- The selection is completed by tile and easy to use. extensive validation pracedures, such as IG/OQ, which are imple- Our Uv-1601, Uv-2401PC mented according to certified and UV:2501PC meet all the criteria by aur trained specialists stringent requirements of instr mental UV-analysis (e.g. in com- Plug into the econamic benefits The UV-2 rfl plance with International of the Universal and Versatile Pharmacopoeia). The reliabilty of instrument range from Shimadzu the instruments plays key role; and put us to the test. in the US our systems have been honoured with “highest user Satisfaction ‘ASTLINK | CIRCLE 010 FOR FURTHER INFORMATION &}) SHIMADZU Solutions for Science sincs 1875puter, a system that took up 2 large room but today can be replaced by a {$50.00 caleulator, In 1996 there were two excelent reviews of chemomersis published "2° The authors of these eviews examined some 25,000 cita- tions before selecting the 1400 they used. The Brown eta. review contain ing over 1200 citations describes che success of the First International ‘Chemometrcs Internet Conference in 1994, For the fire time the fill paper ‘were available for scientiss to read and ‘comment upon over the course of four months. The review covered software, ‘torials, books and journal articles on vibrational and magnetic resonance spectroscopy. The second review by Workman etal. was the fst pare of three-part series which covered not only the general techniques of chemo- metrics but also quantitative analysis and advanced chemometric tech- nigues.*?1 Both reviews cited the tremendous advantages and use of Partial Least Squares (PLS) asthe best cor preferred “whole spectrums” model ling technique. Beyond these similaei- ties the «wo reviews then went into differen: directions. Brown et al described many chemometric applica- tions and gave a thorough listing of those who were publishing in the area. ‘Workman et al, went into more desl fon the particular application of the techniques to specifi problems with fewer references (about 200). Taken together these reviews are a body of knowledge that anyone should find invaluable In many ways chemometics is simi- lar to the spectroscopy it serves, it i as ‘much an artform 36a science. This as been obvious to me exch time Tam atked the question “which software package is best?” The answer must always depends on the perspective of the authors of the package 3s o what they emphasised 25 important 2nd what js included in the software package ‘The greatest change in chemometrics, was initiated in the Inte 19805 when Galactic Industries Corporation devel- ‘oped the LabCale softwate package and the GRAMS sofware packages that have succeeded it over the years.” ‘These packages are a bridge for all the different formats of data collection in all the popular spectrometers and chro rmatographs. Files can be converted 0 2 standard format and handled by che GRAMS package or exported to JCAMP or ASCIT and moved 0 other packages if desired. The other big change was moving ofall chemometric oftware packages to the Windows ‘operating system. This too made the moving of data ffom one package (© another car. 18 NIA SPECTROSCOPY Conclusion The theory and principles of NIR sre not comprised of just the physics snd electronics. The theory and princt- ples must include chemomessics and the reference analysis as pat ofthe total technique, Our use of NIR spec troscopy is expanding into many new applications. T believe in the near future we will ce sensors utilising mul tiple regions of the electromagnetic spectrum with embedded computa sional capabilities, which will greatly enhance our ability to casi, identify, measure and provide assurance of qual- ay. "There is a pyramid of growth for any instrumental technology, i. afer a period the technology is replaced. This ‘will noe happen for NIR. spectroscopy ince its growth has always been dependent on 2 synergism of technolo ies, which together provide us with ‘povrerfil now analytical tools References 10, a 12 13. 14, W. Herschel, Phil. Trans. Rey. So. (Landon) 284 (1800), W. Hersche), Phil. Than. Roy. So. (Landon) 293 (3800), W. Herschel, Pil. Tran, Roy. Su (Landon) 538 (1800), 'W. Kaye, Specnochim. Acta 6, 257 (1954). W. Kaye, Specochim, Acta 7, 181 (1955) KH. Nomis and W.L. Butler, IRE Trans. Biomed. Elecron, 8, 153 (1961), KH. Noms, Thons. ASAE 7, 240 (1968), G.C, Marten, JS. Shenk and FE. Barton, Il (Eds), USDA Handbook 645 (1988), RE. Barton, Wand WR, Windham, J. Assoc. Off. Anal Chem. 71, 1162 (1988). WR, Windham, and PE. Banton, UH, J. Assoc, Off Anal, Chem. 74, 324 (1991), The Atlas of Near Infrared Spectr. Sadtler Research Laboratories, Philzdelphis, PA (1981). P. Williams and K. Noreis, Neor Infiaed Technology in the Agricultural and Food Industries. American ‘Association of Cereal Chemis, St aul, MN (1987). JW. Cooper, Spectroscopic ‘Techniques for Organic Chemists John Wiley & Sons, New York, NY (1976), JW. Robinson, Pratt! Havok ‘of Specrosopy. CRC Press, Bocea Raton, FL (1991). 16 1. 18. 19. 24 22, 25, 2%, 2. 28, 29, 30 St 32, GW. King, Spectroscopy and Molecular Sucre. Hole, Rhinehart and Winston, New York (1965) T. Bellamy, The Infred Spears of Complex Molecules. Chapman and Hall, London (1975) JM. Chalmers and PLR. Grifichs (Eds), Handbook on Vibrational Spectrscopy. John Wiley & Sons, Chichester, UK 001), P. Willioms and K. Norris, Near Inned Technolgy ithe Agricultural and Food Industries, 2nd Foo. American Association of Cereal ‘Chemists, St Paul, MN (2001), W. Kauzmann, Quantum Chemistry. Academic Press, New York, NY, p. 667 (1957). RLM, Silverstein and G.C. Bassler, Spectrometric Idensfation of Oronie Compounds, 2nd Edn, Johan Wiley & Sons, New York, NY, p. 66 1967) AM.C. Davies, “NIB Inscrame companies: The Story So Fa INIR news 10(6), 14-15 (1999) FE, Barton, Mand DS. Himmelsbach, “Near Infrared Reflectance Spectroscopy and Other Spectral Analyses”, in Analytical Applications of Specrscopy U, Bd by AM. Davies and CS. ‘Creaser. Royal Chemical Society, ‘Cambridge, UK (1991) D.B. Funk, Perossl communics- on, 6 NIRT Workshop, Kansas City, MO, May 15-17, 2000. E. Bouveresse, D-L. Masatt and P. Dardenne, Anal. Chim. Aca 297, 405 (1994). BE. Bouveresse, D.L, Massrt and P. Dardenne, Anal. Chem. 67, 1381 (1995) P, Dardenne, J. Andrieu, ¥ Barriere, R. Biston, | C Demarquilly, N. Femenizs, M. Lila, P. Maupetit, F. Riviere and TT, Rosin, Annales De Zootechnie 42, 251 (1999), JSS. Shenk, S.L, Fales and M.O. ‘Weseerhaus, Crop Sci. 33, 578 (1993), JJ. Workman, P.R, Mobley and B.R. Kowalski, Appl. Specrose Rey, 34(182), 73 (1996) S.D. Browa, TS. Sum. F, Despagne and BK. Lavine, Anal Chem. 68, 218 (1996). R. Bro, J.J. Workman, P.R, ‘Mobley and BLR. Kowalski, App. Specs. Rev. 32, 287 (1997), P.R, Mobley, BR. Kowalski, JJ Workman and R. Bro, Appl. Spearoxe. Rev. 34, 347 (1996) Galactic Industries Corporation, 348 Main Street, Salem New “Harapehire 03079 (1991). SoetotcopyEarpe 1/1 0)Po eee ‘THE NEW GRAMS/AI VERSION 7... 21 CFR PART 11 COMPLIANT DATA PROCESSING SOFTWARE Achieving compliance with 21 CFR 11 Is critical for many analytical laboratories. However, implementing these regulations can be a time: consuming and costly process. GRAMS/Al Version 7, desktop spectroscopy software from Thermo Galactic, an help. GRAMS/AI Is comprehensive data processing software with tools that will allow you to handle your data in a way that is compliant with 21 FR 11, GRAMS/Al can automatically open, read, and process data files from over 150 analyticalinstrument data systems. The software boasts a fulllibrary of data processing routines and an intultive, user {tiendly interface. Other Thermo Galactic products are available for spectral searching, chemometrics, 30 visualization, and data management. Al Thermo Galactic sofware is compatible with Thermo LabSystems’ new data archiving solution, eRecordManager.” 21 CFR PART 11 21 CFR 11 regulates how electronic records (data should be created, modified, and maintained. These new GRAMS/AI V7 features help your lab handle data for 21 CFR 11 compliance. + System log-ins and passwords + Electronic signature records + Comprehensive audit logging + Auto detection of data tampering + Works with security provided by and Windows 2000 thermogalactic.com 295 Main Steet, Salem, NH 03079 USA 1-603-898-7600 Fax: 1.603-898-6228 sales@thermogalactic.com (Cr IEe(e nae ean ue}TONY DAVIE XML in chemistry XML ‘Tony Davies { ) Extemal Professor, University of Glamorgan, UK c/o Creon Lab Control AG, Europaallee 27-29, 50226 Frechen, Germany in Chemistry Many organisations and companies delivering scientific information prod- ucts have implemented or are looking a the use of the so-called eXtensible Mark-up Language or XML as a pow- erful alternative to conventional binary file orage and information exchange XML can be regarded a an extension to the well-known HTML or Hyper Text Matk-up Language, which isthe language which you will have most fequently encountered when viewing ‘web pages on the Internet ‘As with 2 conventional web page it Some quotes explaining Extensible Markup Language (XML) and its parent, the Standard Generalised Markup Language (SGML) he Extensible Markup Language (XML) isthe universal format for struc tured documents and data on the Web.” See hty/ eww w3.org/XML/ “The name emphasizes the key feature ofthe langage a ic will be seen by an HTML user—the ability to define your own tags and attributes, which, of coune, HTML does not allow.” [XML—Questins & Anavers (by Jon Bosak, Sun Microsystems} (beep: /svww isglag.ong/n3-I/n3-1-18 bm) for those who wish to know more se: np /nwwor.cass-open.org/eover/ xml hemlsoverview isn't the use of XML ivelf that it inter- Brisbane! and the subsequent com- fsting of even patticularly novel but ments by IUPAC's secretary general the content stored within the XML ‘Ted Becker in his article in Chemistry Sx tn chemistry and asocated tech~_Inerational? ied lds, varots groups, whether for tnsintions or government bodies have Dos and don'ts bese ceelopeg RM formas wits TUPAC shold nt Suny comene Bor alng da de, Carmanoe aces beer Iw hor compre wh cach eter and oy Re-iqvent the wheel the curent Seploed to tes rooms sleasy Should beige to cone © Tony Davies at the. XML in soe y eter ue PNandidnion proces tough Chemisty meeting. Tmorkecomppor mandhdinion in TUDAC' as long av thetrefora dhsteld ete ach ofthe comms, temanin te pbb domain shy, the Iteration! Union of reo Beame forma mente of WC, Til apybed Chen hs decsed "97" OMG or other star crue with her aden stands and the vanoonsicuonases td publcne.—iftmed 9 TUPAC acts in Shee set thie and we ould connec to monitor their work. Timeline . IUPAC toa One thing eat was very cle fom IUPAC’s role =" Gest “owmeiip” ofthe dev the Brune moving wa he geney During the 2008 IUPAC Gener" conf sundard terms chem wh wich the ul edad Be Gusinelhe dor and don oft fost, eictsonr rough fal IUPAC of denying glosses tnd preect, Ie TUPAC vle'in helping XML in reammendaons, chin nem in} conc tees Son Tha i ellcted the known tems atchemsey een appl neded wo be complete by te et of IRengis and weskneacs of IUPAC Sauomintolved ga commu December 2001, Ths Was star SE etmcguemss\oe any actom ken caching cele ubising fom Asean comple on re ty the wordt eanlatdson body oro Lote poentd Ineraved pees Profomor Bobby Glen of te new mie within [UPAC who “own! gor, Unilever ‘Centre for ‘Molecular destont wittedeced ithe pent grocer ofcening them (rough Cambadge, UK, was apposed ad tonerie charman of He1UPAG —IDCNS) ss tis ope of niuaue ws of gre Standig Commince on Pted std ey Exeblshs method w deni anderen teh Behn cent, nly Biectcnic, Pubheston Weesy re pcm in veep ofdct aged hos: he low-up mevtng Wisco the TUPAC Burest in inion within TUPAC a wel so D/25 Jury 2002 20 ospecuoscopy Eoope 22a We developed the ULTIMA 2) ICP 2 a better solution to elemental analysis Wii, e “ Tf there is a better solution — find it.” Thomas Edison High Quality Optics give better performance New Design ‘The excellence of the ULTIMA improves productivity - & operating cost 180 years of JY optical experience expertise of JY Horiba manufacturing ated ICP Support provides expert solutions i & undivided customer service ULTIMA 2) FASTLINK | CIRCLE 012 FOR FURTHER INFORMATION Inte usk: In France: In Joan: ra Ieetetia Jobin Wot Ie. ‘abn Wen S 3860 Pr verve “Geto, Cana 2 Miyarchigashi, Kishin ison 08820 1165 Longumeas cadex Minami, Kyoto 604-8510, Tet 1 az456-880 in (2) 194941300 Tee (at 3313 8121 Fae 17524868796 Fac (3) 769095088 aX (81) 75.21 125 Ema riser com ‘eat com Germany: (4) 8946 2317-0, iy tay (9) 257605690 ‘hn: (95) 1086966542 Vy 1-877-JYHORIBA URE (4) 2082 OF 12 Span: (4) O1724 1857 I Call us at 877 JY HORIBA or 732-494-8660 and visit jyemission.com for an animated demonstration. 4 HATE Lt UNCNY DA\ TES COLUMN Some of the attendees: Robert Lancashire, Bill Town, Jonathan Goodman, Sandy Lawson, Peter Murray-Rust, Kirk Schwall, Brian McMahon, Alan McNaught, Gary Mallard, Steve Stein, David Moore, Steve Heller, Bobby Glen, Kirill Degtyarenko, Richard Cammack, Peter Lampen, Tony Davies. (Thanks to Robert Lancashire for the photos.) [TTOPAG Nomencanare—*Colou] Books” | Gaia Book Conpenium of Chesil Teinaer, 2nd Edition. Blackwell Science (1997) SBN 0-86542-6848) Green Book TUPAC Quantiis, Units ond Syl | in Physic Chemistry, 2nd Eaion Blackwell Sciensiie Publications, Oxford (1993) Orange Book Compe of Analyst Nomen (aciniive es 1999), 3d Baiion Blackwell Science, (1958) situe Book JA Guide to IUPAC Nomendatre of eee neers 1993), Blackwell Scene (1994) Purple Book | TUPAC Compendia of Macomaear IResee teeter fcrrerte Pablations, Oxford (1991) Red Book Nemendatre of Inge Chemisty 1 Reemmendaions 2000. The Royal Sodiey of Cherry (2001) White Book IUBMB Biochemie! Nomendatre and Related Decements, 2nd Edition, Portand Pres, London (192) | sitver Book Compendium of Terminology and] Nomondature of Propertie in Clivicl Laboratory Scences (recommendations 1995), Blackwell Science (1995) 22 Follow-up meeting ‘The invitations were duly issued to the TUPAC division and standing com: mittee representatives who had responded to the original inquiry about posible incerest. Delegates from out- sige IUPAC who are active in setting the direction in which the handling of chemical objects within theie orpanisa- tioas were also invited to attend ‘This historic mecting was organised by the IUPAC Committee on Printed and Eleetonie Publications and attend- fed by delegates from three TUPAC Divisions (Analytical, Physical, Chemical Nomenclature) 28 well a the IUPAC JCAMP-DX. Working Party and FPR/ESR Limited Term Task Group, ‘The meeting started with a welcom- ing address by Bobby Glen, briely cexphining the background co the new Unilever Centre at Cambridge 3s well as providing a useful overview of the ‘ype of projects running atthe centee Activities in scientific unions ‘Alan McNaught, Tony Davies and Robert Lancair brought the meet ing up-to-date as to TUPAC's inten- tions, current activities surrounding TUPAC plese and che JCAME-DX fle formats. The current sate-of the 2 internaly within IUPAC workflow twas also presented, From currently tight IUPAC divisions there exist even glossaries, with the IDCNS standing committee having the job of tying to make them self-consistent. Jeremy Frey pointed out that he had lhad diliculty duzing the creation of the Green Book with TUPAC bodies hav- ing dlferen itezpretaions of the same ‘entiy in the data dictionary. Steve Heller poited out that although am was recognised widely a+ being nanometre in the scientific communi- ty, there is 2 significant body of opin« jon which would claim cha the obviously referred o nautical miles! Brian McMahon had been able to actend at short notice and travelle down from Chester representing the Intemational Union of Caystallographers. This group is of spe- cial interest because of their rules on the deporition of erywallographic daca with the publication of peer-reviewed papers. This hat involved the develop- iment of a standard format for such, slepositions. Brian prevented the status fof the work being undertaken by the Intemational Union of Crystallography and outlined the Crystallographic Information file format CIF. CIF Bes are divided into blocks with each block consisting of individual lbels or tags whore definition is stored elsewhere. One of the key points here is to note tha the semantic content is kept sepa- rate fiom the “syntax of data represen= tation”, There sho differene dictionar- ies for different topic areas. Private name spaces are allowed bur in contrat to the JCAMP-DX standard, the seed. Activities in other bodies Peter Murray-Ruse summarised ‘other global activites surrounding the use of XML in science. Peter explained some of the rationale behind the use of XML-based documents including ‘emphasising the benefits of using aa XML approach. These benefits include ‘validate” documents for content, the ability to create beter electronically link publications as well asthe added advan= tage of making information harvesting fiom such documents significantly sim- pler chan i currently the case, Fi XML to function there needs to be agreement on the vocabularies or “ontologies” in we. Peter noted that the WIC expects that "Domains" will create domain-specific wols and prozo- cal such as for the workd of chemsstey Peter also explained how che XML files differentiate between content, which has often been specified at dif fesent locations, Individual XML files SpececepyBaope 14/1 000)* World's smallest benchtop ICP-MS New X Series ICP-MS + Highest throughput wit pretocol compliance * Validated productivity packs * Highest signal-to-noise ratic of any quadrupole-based ICP-MS * Plug-and-play upgrad: i LJ Call 1-800-229-4087, 1-5( 20-1880, 44 (0) 1606 548100, or visit us on the A Web at www.thermoelemental.com lon Path, Road Three, Winsford, Cheshire CW7 38X United Kingdom 44 (0) 2606 54sico ae econ ees Elemental MeO ea UePONY DAVIE SCOLUMN ‘nay contain content from different then it would be worthwhile to take Gary Mallard from che US National ontologies such ata stuctsre a defined this additional step as then other Insticute of Standards summarised Sy CML, a spectrum as defined by chemists and projects would be able to activities within NIST. A quick seatch ICAMP-DX or SPECML and a math~ access and use the information made of nist. gow had located over 6300 doc- ‘matical relationship as defined by available much more easily than is eur- uments with XML concent on their MATML. This can be regarded as a rently the case. This supported the web site. Gary was, however, quick t0 powerful bonus but again poses the views of Brian McMahon who had point out some of the drawbacks high- Suestion about reliability of the inks commented that to generate an XML. lighted by problems associated with ‘within the files to the explanations of fle fom 2 CIF Sle would be a simple files being essenially uninterpreable if the use to which the content needs to enough cask butt would this be “good” the explanations of the individual labels be put. This is currendly leading to sit- XML and “fir-for-purpose”, They used are not open and freely available tations where agreed that TUPAC needed to identify Having created 2 nice presentation of cloment™ extbon the customers who would benefit fiom the various efforts underway, a prob- might need to be handled diferently <9 XML projects. This includes identify- lem had arisen when several of the re eml:element carbon ing who will make the effort to imple- erence web sites for the ontologies the key being in the explanation of the ment whatever is developed! turned out no longer to exist data dictionary associated with the Other presentations dealt with XML ‘inal mine yc “enl" Namspaces ftom sarge information provider? . SRIREASRMAG is Scuusime bit Town tom Conclusions ston forsoy tty or company to Chenleb and Sandy Lewon Gom This very suceufl meting cone sae eee eelstoftcencae” MDL Tabrmuton Systems ponte out caded by deving op 4a of at ‘Mttough thy could gute conectly the dlc seieving the upake ects and appointing Seve Sten of caer eete tebe be duc acage of techoied development in ge NIST io chats new ine em tak ee EAN ccncand woud orgie Moves ve bem mate group eeportng tothe TUPAC com BU Timea tell ownlnmrnal sclnr'the publinglndasey to get snecon pied nd cewonic pod cane het nen ung tht ckesone wbmisen nd procanson cides, Ths tak group wile te binary encoded fest fof the published papers, but authors action forward within IUPAC in the ‘One of che ateas where TUPAC sill are unhappy about changing their coming year, ‘could play a significant role isin ensar- habits. A general discussion was also The next presentations on this topic ing that dictionaries ae future-safe and held on the lack of decent authoring can be expected at the CAS/IUPAC don't vanish from the Intemet when 2 tools Conference on Chemical Identifiers parieular professor retires ora software Kirk Schwall presented some views and XML for Chemistry at the Pfshl ‘or publishing house is bought out or from the Chemical Abstracts Service Executive Education and Conference ‘goes bankrupt standpoint. The vast complexity of Center and The Blackwell at The TEE coogman, Unilever thes Speation meat they were Obie State Universiy, Columns Caeeenee ented busing sew foced to handle shout every poate Ohio, USA, 1 July 203, p/n ce esr ad eaeteonal sods of ifomotion daveny with lupaccorg/symposta/conteenees! febpae Ti pup ne developed nya sy minority ofthe oma, ClaniXM, lo ere duis which could Tendon supes dlneng content ivan {Eouushaa'n eng made sve nM onus Even when aval, OSA band owecr dices fasouesieap acne References Shere pins har would be the befoee Beng cement ar ehe en of 1, harp: //wwiupac.ong/news/ ‘immediate benefit? Quite simply, here the document handling process. CAS. archives/2001/41_council_ would be no immediate benefit, does bave an extensive thesaurus but ‘minutes pa Should (UPAC take a clear lead in ly this is not publicly available. It was 2. http: //www.iupac.org/ ing down guidelines on the prevonta- agreed that there isa need for CAS and. ‘publications/ci/2001 /september/ tion of chemical information in XML, TUPAC to discuss common ontologies. C1010. paz A User-Friendly Guide to Multivariate Calibration and Classification by Tormod Nees, Tomas Isaksson, Tom Fearn Tony Davies This important new book presents these topics in an accessible way, yet provides sufficient depth to be of real practical value. View a sample section at: http://www.nirpublications.com/userfriendly/ ‘A User-friendly Guide to Multivariate Calibration and Classification costs £45.00/$75.00 plus postage & packing. 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For just about every application: Automated on-line solutions for the continuous monitoring of flue gases or effluent are available. ‘FASTLINK | CIRCLE 014 FOR FURTHER INFORMATION1M COLUMN What do we do with reference materials and PT schemes? Peter J. Jenks ‘he Jenks Parte, Newhven Howse, ton Road, Alder, Wilshre SP5 342, UK. E-maiespj@escom ‘This is the fist column in a new series for Spectroscopy Europe. T introduced the Column Editor, Peter Jenks, in the Editorial in che last iste, bust it will do no harm to repeat this for those who may have missed it! Peter is an inde pendent consultant, specialising in analytical quality, aew business development and the commercial consequences of regulation. He hhas worked for LGC in the UK and Promochem in Germany. Peter is involved with « number of international activities aimed at improving chemical metrology, including the BERM series of meetings and various cooperation projects with Dutch, Canadian and ‘American teams. He has published ‘a number of papers on the use of Reference Materials and coedited Reference Materials for Chemical ‘Analysis, published by Wiley-VCH in 2000. He is the Editor of the RM report, a new newsletter, which starts publication this March. Reference materials and proficiency testing schemes (RM&PT) have been with us for many years. Reference smuterils fe appeseed about 100 years, ago when the US National Bureas of Seandatds, now NIST, prodoced meal samples to help the iron and steel indvstry produce more reproducible and reliable seels. At about che same time, the main Pharmacopeia of the world sarted to make available reff ence substances, to be used together with the analytical monographs, to control beter drugs and medicines Sold to the publi For the fit 50 or so yeas, RM&PT were not used by most analytical chemists, probably because the analjss employed wet chemistry techniques that are now considered to be primary methods. It was the development of routine automated techniques, in the clinical chemistry arena in the eatly 1970s, that produced the need for daly within- and between-batch quality control. The eaely machines, such as the legendary Technicon Auto Analyser!™, were capable of a high 26 6 specrscopy Bene 082 workload, but results tended to drift So, QC samples were introduced snd Jabs got together to compare results using the same blind samples Nycomed of Norway was one of the first companies to produce properly certified Clinical Reference Materials In the UK Profesor Tom Whitchead’s team at the Wolfion Laboratories in Birmingham were instrumental in s ting up a properly structured PT pro- gramme, then known a5 "NEQAS”: National External Quality Assesment It had become clear to clinical chemists that the proper coordinated use of RM&PT was the key to good analyti- cal da TInduserial accidents and a growing green movement in the late 1970s together changed the fice bf analytical chemistry: the analysis of heavy metal pesticides, dioxins and PCBs in dificult matrices became 2 high priority, there was pressure to reduce detection levels, and make daca produced in differing laboratories compatable. Analytical instruments became more complex snd the new Personal Compucers from IBM were coupled up to the instru- ‘ments. By the middle of Use 1980s ana lytical chemistey was like clinical chemistry en years earlier: system From then on the use of RM&PT became «regular part of most analytical chemist labs, pushed by the need 20 tontcol the new challenging envico ‘mental analytical techniques beter and pulled by ISO 9000, TQM arid labors= tory accreditation “Ac the srt of the new millennium the we of RM&PY may be routine, bbut many analysts are not really suce that they use RMs and PT optimally. ‘There have been 3 number of surveys lover the lit 15 years, mosty intended to find out what the many producers are doing and the CRMs and RMs people wish they could have. In the mid 19908 eke UK Laboratory of che Government Chemist, now LGC (Teddington) Limited, conducted an in-depth survey of UK indusry needs {In 1998 the EC fanded a wider survey, the results weze published as Reference Materials in Europe: an enquiry into their use and prospects! The main conclusion was tat “the use and tly fof reference material are insaficiently known", This resule caused concern and led, in 2000, to the EC asking Price WatethouseCoopers o carry outa sorvey on the use of certified reference materials in Europe. The project is to evaluate RTD and development state- gies for the Competitive and Sussinable Growth Programme of the Sch Framework Programme by Directorate General Research, More information is available from www. certfedreferencemateral org, the wed site sot up by PWC for the project. Results are expected during mid to late 2002, but i is unclear how much will be revealed about the sate-ofthe-art today. As in previous investigations there were few questions about th routine use of RMs and nothing about PT. There were oaly one or two ques= sions about how uters interace with producers and supplies of RMs and PT ot where they find out about RMs and how to use them. ‘The commercial production of RMA&PT has developed rapidly to ‘meet the market need. Two commer cial producers of RMA&PT sought to tunderetand properly what people do with RM&PT today. to help them better understand their customer's, needs. They commissioned sn inde- pendent report on the “state-of-the- an". A questionnaire is being seat out to many commercial and industrial analytical laboratories in the UK, Germany, France, Scandinavia and Nosth America during the fist part of 2002, The result willbe disiledinco a paper, but more importantly the Seuiled data will be published eatly in 2003 a8 a multi-client report If you would like co contribute co the survey, please visit wwwsmreport com and click on the link to the “RM/PT Survey”. The results willbe fist objective report on the “sate ‘oF the-att” and will help all producers ‘of RMA&PT plan forthe furure Reference 1. Ph, Quevauvilles, TRAC 18(2), 76-85 (1999),