Facilitating Rapid Analysis and Decision Making in the Analytical Lab.

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1 Fcilitting Rpid Anlysis nd Decision Mking in the Anlyticl Lb. WHITE PAPER Sponsored by: Accelrys, Inc. Frnk Brown, Ph.D., Chief Science Officer, Accelrys Mrch 2009 Abstrct Competitive success requires reserch nd development lbs to mke fst, ccurte decisions bout compounds nd synthesis routes. With incresing mounts of dt vilble in different formts from wide rnging sources, dt collection, nlysis, reporting, nd distribution is incresingly cumbersome, limiting, nd time consuming. Automting ech step of the process provides some ssistnce, but only by complete integrtion of ctivities nd resulting dt cn lbs mke the kind of improvements required to expedite results. The Anlyticl Dt Mngement solution from Accelrys provides such n integrted pproch to lbortory process flow nd nlysis utomtion. The Accelrys solution mnges brod rnge of informtion beginning with outputs from lbortory equipment to industry stndrd dt stores; it compres nd nlyzes results, linking with the sophisticted processes of best-of-breed nlyticl tools; it genertes reports tilored for ech level of udience throughout the orgniztion; nd it presents the resulting informtion in portls or dshbords to ensure consistency nd currency. This solution is helping Reserch & Development (R&D) orgniztions to mke better informed decisions, fster nd cheper. The Chllenges of the Anlyticl Lbortory Though the cliber of instrumenttion nd nlyticl techniques vilble for generting nd chrcterizing lb smples hs stedily improved over the pst twenty yers, dt nlysis remins often cumbersome process in R&D lbs nd qulity control mnufcturing pplictions. Electronic lb notebooks (ELNs) hve been touted s solution for expediting the workflow; in relity, such devices do little more thn trck dt. Still missing hve been the nlyticl support cpbilities lb personnel need to mximize smple throughput in the lb nd quickly nd esily disseminte meningful lb results to stkeholders. Some of the most criticl decisions R&D compnies mke re driven by those results, yet complex lb environments nd cumbersome processes impede the production of timely, relible, ctionble informtion. The dverse results of this sitution include longer time to mrket, higher risks, nd incresed overhed costs. Limittions of Current Tools nd Process Flows An nlytic process workflow strts with the issue of lb request nd contins the following steps: Dt cpture: The typicl lb environment tody includes vriety of equipment rnging from Nucler Mgnetic Resonnce (NMR) to Infrred Spectroscopy (IR) mchines which re used to generte rw nlytic dt. The control PCs for this equipment usully hve different interfces nd operting systems, collect dt in different formts, nd store tht dt in disprte loctions. Becuse there is no single stndrd for the computers tht mnge the instruments, collecting nd ssimilting dt smples from these systems often consumes lrge portion of lb scientist s vluble time. Additionlly, ech system requires specilized expertise to operte nd mintin, driving up costs nd risks. Dt reduction: The process of reducing the quntity of dt produced by nlyticl instrumenttion into meningful, digestible results my require extensive mnul intervention. Vlidting tht the dt peks in synthesized molecule mtch predictive NMR spectrum, for exmple, cn be lbor intensive, error-prone process, nd clcultions re rrely cptured for vlidtion or re-use. Furthermore, disseminting the results of nlyticl instrumenttion collection bck to the originl service requestors cn itself require substntil effort. Dt indexing: To llow for future reference, reduced representtion of the rw nlyticl dt must be generted nd indexed with link to the rw dt. Assocition with the pproprite metdt whether it be instrument prmeters, thumbnils of the ctul spectr,

2 or bstrcted dt such s pek lists is criticl s two different mchines my provide different interprettions of the rw dt depending upon the prmeters identified in the ssocited metdt. Reporting: Benefits to the compny ccrue when dt re logiclly grouped nd presented in concise form tht informs nd supports product-relted decisions. Yet generting reports is often difficult nd time consuming becuse of disprte dt types nd sources. Shring: Distributing test results, reports, nd other dt cross the orgniztion in consistent, predictble, timely wy is essentil if nlysis is going to drive scientific nd business decision-mking. But nlyticl reports nd underlying dt sources typiclly reside in orgniztionl silos. Distributing key informtion is time-consuming nd inefficient, nd does not ensure tht every scientist, nlyst, nd decision-mker hs ccess to the most current nd complete dt sets vilble.

3 Ech of these seprte nd often disconnected steps poses its own chllenges. To boost efficiency nd dvnce well-founded product decisions cross n orgniztion, reserch lbs require solution tht enbles them to esily ccess nd mnge scientific dt generted from different instrumenttions nd collected over time, rpidly mine tht complex dt set for results, nd report out on those results in rel-time with high degree of confidence in dt integrity. Accelrys Anlyticl Dt Mngement for Dt Integrtion nd Automtion Accelrys, leding provider of softwre solutions for life nd mterils science reserch compnies, hs comprehensive solution tht enbles R&D to improve the productivity of nlyticl lbortory opertions. The Accelrys Anlyticl Dt Mngement solution fcilittes ccess, processing, reporting, nd shring of nlyticl dt. It stremlines everydy lb opertions from identifying promising cndidte compounds for phrmceuticl compnies to determining levels of contminnts in chemicl mnufcturing. And it directly supports effective communiction mong lb nlysts, service requesters, nd business decision mkers. Reserchers benefit from this systems becuse it Helps reserch lbortories integrte nd stremline their processes from beginning to end. Provides common interfce for mnging dt genertion nd cpture cross wide rnge of instrumenttion nd operting systems. Consolidtes experimentl dt nd integrtes it with dt from other sources such s compound registrtion dtbses nd inventory systems to provide semless nd holistic view of compound under review. Performs dt reduction steps nd genertes tilored reports of results while mintining tril bck to the rw dt nd instrumenttion tht produced ech outcome. Integrtes with Web portls so tht informtion cn be esily nd conveniently shred cross n orgniztion. Adpts to evolving needs through flexible, esy-to-use grphicl progrmming interfce tht does not require lbor intensive customiztion.

4 With the Accelrys solution, R&D lbortories cn spend more time on mking sound scientific nd business decisions insted of on the chllenges nd pitflls of the reserch nd nlysis process. Mximize Smple Throughput with Accelrys Anlyticl Dt Mngement At the core of Accelrys offering is unique scientificlly-wre operting pltform. This pltform, the Pipeline Plot Enterprise Server, is cpble of mnging wide rnge of scientific dt types nd file formts. Figure 1: Pipeline Pilot Enterprise Server Pipeline Pilot Enterprise Server centrlizes ccess to complex scientific dt scttered cross instrument control worksttions nd provides n integrted view of tht dt, s illustrted in Figure 1. Addressing ech step of the nlyticl reserch process, the Anlyticl Dt Mngement solution enbles reserchers to: Centrlize ccess to complex scientific dt scttered cross the orgniztion to provide n integrted view of the dt regrdless of the dt type or ppliction which creted it. Automte collection nd ssimiltion of dt in different formts compiled using vriety of nlyticl techniques, such s LC/MS, Rmn/IR, UV/vis, nd NMR. Conduct complex dt nlysis using disprte nlyticl methods, for exmple, combining sttisticl similrity mesures with cluster techniques to estblish similrity mongst spectrl dt or to detect contminnts tht lie outside known dt sets. Store, trck nd index lrge volumes of dt in wide rnge of formts with stndrdized indexing for future referencing nd retrievl. Esily configure reports tht trget the needs of different groups with drill down cpbilities for different levels of mngement. Communicte test results nd procedures followed to stkeholders in rel-time vi customizble Web-bsed portls, dshbords or industry stndrd tools such s Microsoft ShrePoint. Orgniztions tht hve dopted this solution, utilize time previously spent performing repetitive dt processing tsks more productively for generting smples nd identifying ctive compounds.

5 A Solution tht Integrtes with Anlysis Tools With the Anlyticl Dt Mngement solution, reserchers cn expedite the entire lbortory process from dt collection through to reporting. Tht process begins with lbortory dt cquisition, often from wide rnge of test equipment generting lrge volumes of dt in vrious formts nd loctions. Just trcking ech file to its source cn be mjor chllenge. The dt integrtion nd reduction cpbilities of the Accelrys system enbles lb mngers to consolidte nd reduce dt to collections tht cn be nlyzed nd mnged while retining the originl source dt nd metdt, including the specifictions of the hrdwre nd softwre tht originlly generted the dt to void unnecessry retesting, s illustrted in Figure 2. Figure 2: Anlyticl dt hndling A dt reduction step in very simple lbortory setting could consist of nothing more thn mnully exmining the dt nd judging whether it grees with the nticipted results. More likely, however, dt reduction will require running sophisticted computer lgorithm ginst lrge volumes of dt. Typicl dt reduction steps might include locting peks, integrting n re in the spectrum, grouping similr dt, nd mtching dt ginst dtbse of known dt. This lbor intensive mnul process is prone to user errors. The Anlyticl Dt Mngement solution fcilittes nd utomtes the nlysis of collected dt. It cn rpidly red input from IR nd NMR spectr nlysis tools, third prty dtbses nd spredsheets contining lrge quntities of dt, nd even imge dt to semlessly ccess nd mnge ll of your nlyticl dt.

6 F i g u r e 3 : D t n d p p li c ti o n i n t e g r tion Rther thn imposing single set of tools on ll lbortory nlysts, the Anlyticl Dt Mngement solution supports best-of-breed pproch by integrting with the leding products cross the industry. Scientific pplictions from brod rnge of softwre vendors cn be ccessed through simple Web portl thnks to the flexible, service-oriented rchitecture of Pipeline Pilot underlying the Anlyticl Dt Mngement solution. Reserchers cn even ccess nd execute specilized third-prty nlysis technologies such s indexing of X-ry dt or structure determintion from NMR mesurements. The results re trcked nd mnged within the Anlyticl Dt Mngement solution, eliminting the need for cumbersome mnul consolidtion. Figure 4 provides view of dt clustering in the Accelrys solution. F i g u r e 4 : R m n d t clustered nd displyed

7 Reducing Overhed through Stremlined Access to Informtion Eqully importnt, the Accelrys solution llows users to integrte with dt repositories, so reserchers cn esily shre nd mnge the vitl informtion generted in lb processes. When compiling chrcteriztion dt from disprte dt sources, resercher cn ssocite vribles such s instrument settings nd conditions of smple preprtion with the dt. This metdt is then cched with informtion generted bout the smple, such s its purity or degree of crystllinity, nd mde vilble for review by reserchers conducting relted nlysis. Cpturing ech component of the reserch process nd mking tht informtion trnsprent nd ccessible to consumers of the lb results not only enbles greter opportunity for dt vlidtion; it lso helps to reduce dupliction of effort. The bility to report test results in the right formt nd level of detil for ech recipient is built into the Accelrys solution. Views of the rw dt cn be dpted for ech trget udience; wheres lb mnger my see only high-level test results, scientist cn drill down from report on the observed NMR pek positions to the detiled structures mtching those pek positions This rel-time ccess to complex dt nlysis cn help scientists refine their reserch processes nd connect otherwise disprte dt points into meningful scientific informtion. Communicting Results Instntly Wherever They Are Needed The Accelrys solution not only genertes dynmic reports. It lso enbles communiction of results cross the orgniztion by integrting reports into Web-portl pplictions. Becuse Microsoft ShrePoint is currently one of the most populr pltforms for informtion shring nd collbortion, Accelrys prtnered with Microsoft to integrte the Accelrys solution with ShrePoint. In ddition to storing documents on ShrePoint site where they cn esily be ccessed nd mnged, Accelrys cn ctully embed live functionlity into ShrePoint portl; customers cn crete ShrePoint view which is single ccess point for ll Accelrys tools nd protocols. Tht mens tht ll scientists nd mngers throughout the orgniztion cn hve immedite ccess not just to reports but to ll underlying dt nd services from their desktop.

8 A Flexible Solution tht Adpts to Future Needs While R&D compnies my shre some common dt nlysis needs, no two lbortories re like. Industry regultions nd internl business processes shpe the nlysis nd reporting requirements of ech lbortory within n orgniztion s R&D pipeline. Tht s why Anlyticl Dt Mngement hs been designed for mximum flexibility. Comprised of individul functionl modules, the solution cn be rpidly configured to meet the unique needs of reserch lb. Without lbor-intensive customiztion, scientists cn lso dd new modules or dpt existing tools to extend the functionlity of the pltform to their specific reserch needs. The solution includes n esy-to-use grphicl configurtion interfce tht enbles non-developers to extend the solution s necessry, for exmple, by building workflow cpbilities into the system. Without expensive customiztion, lb cn utomte cretion of smple records, ssignment of testing responsibilities, nd distribution of lb smples to different mchines ccording to schedule. With ech tsk in the workflow scheduled, stkeholders outside the lb cn trck the progress of their work requests from the Accelrys portl nd review results s nlyses progress through the lb. As reserch nd nlysis techniques become more complex nd sophisticted, nd s the quntity nd vriety of dt needed for sound decision-mking continues to grow, reserchers need dvnced technicl tools to support their processes. With the Accelrys Anlyticl Dt Mngement solution, dt collection, nlysis, storge, nd reporting cpbilities hve t lst cught up with the dvnced lbortory equipment tht genertes tody s nlyticl dt. Now reserchers cn invest their time doing wht they do best: driving the business decisions tht mke their compnies successful. To lern more bout how Accelrys cn help your compny better mnge nlyticl lb processes, see

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