Homogenizing Analytical Data From Multiple Vendors Into a Unified Workspace

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1 Homogenizing Analytical Data From Multiple Vendors Into a Unified Workspace Antony Williams Alexey Pastutsan Advanced Chemistry Development ACS Boston, August 2002

2 The lab of today...

3 Several intrument vendors Heterogeneous Environment!? Homogeneous Solution!

4 The Challenge Vendor Import Connect ther Data Processing & Chemometrics Tools Analytical Database Knowledge Structural Integration Report Results

5 Discovery Analytical Issues! Disparate Data Types Manufacturer s formats Standards JCAMP, NetCDF, XML?! Isolated Systems Data stations provided with instruments Lack of interoperability! Heterogeneous Systems Cannot share data between labs/sites

6 Instrument Vendor to ACD Format Instrument Vendors Binary File Format Import Filter ACD single ESP Format Multiple Report Format Different Processing Mechanisms Single Report Consistent Processing

7 Discovery Data Challenges! Huge amounts of complex data from various analytical technologies are generated (ARCHIVING)! Data processing immediately following acquisition often does not elucidate enough information. Further human initiated data processing is required. (PRCESSING & ANALYSIS)! Several people may need to contribute to convert the data into knowledge (SHARING & DATABASING)! Information generated is not easily shared (SHARING)! Analytical data commonly has a structural output (STRUCTURES)

8 Analytical Spec/Chrom/Curve! Data Files can be huge archiving is required! Information is complex in nature (PRCESSING)! For spectroscopy - Very high cost of equipment and personnel for generating and analyzing this data (SHARING)! Data acquisition and initial processing is highly automated (SHARING)! Acquisition of raw data and analysis of the data are separate tasks (DATABASING, PRCESSING & PREDICTIN)! Analysis is based on trained skills or expert assistance (ELUCIDATIN, PREDICTIN & DATABASING)

9 The ACD/ADMS! NMR, IR, MS, LC-MS, Raman, Chrom, DSC, TGA.. processing package! Prediction of NMR spectra (H1, C13, N15, F19, P31), MS fragmentation, IR verification! Unique Chrom capabilities, including LC and GC simulation based on structures! structure handling! Databasing into Flat files or enterprise DBs (RACLE)

10 Spectra, Chromatograms, Curves and Structures

11 Sending Spectra as

12 Spectroscopy Processor NMR MS UV - IR Curve Manager NMR MS UV - IR Curve Processing, viewing, & creation of reports Processors plus database management Combined DB

13 Thick Client Database Construction

14 Populating the Database! Database can be populated manually or automatically! Multiple records can be associated with one sample or structure! Database can be LCAL flat databases or an enterprise database! Search multiple databases from the desktop

15 Database Searching

16 Database Searching

17 Thin Client Database Viewing

18 Web-based Searching Capability! Full structure, substructure and similarity searching! Spectral feature searching! Spectral parameter and user data searching! Download and manipulate both structures and spectra/chromatograms

19 C

Analytical Laboratory Tools ANALYTICAL CURVES CHRM 1D & 2D

FAR IR Analytical science is a must Managing data is a

management WITH a Chemistry toolset How long can the need

20 Analytical Laboratory Tools ANALYTICAL CURVES CHRM 1D & 2D NMR Analytical Data UV-VIS MS, LC-MS, GC-MS NEAR, MID AND FAR IR Analytical science is a must Managing data is a must There is no standard unifying analytical data management WITH a Chemistry toolset How long can the need to address retention of chemically enabled legacy analytical data wait?

21 What would it be like to associate structures with spectra?

22 What would it be like to auto-assign your NMR spectra?

23 What would it be like to auto-assign MS spectra?

24 What would it be like to do Structure Verification by IR?

25 What would it be like to have Structures Assigned? H FLAVNIDS CH 3 H ISFLAVNIDS Biochanin A H Acacetin H CH 3 H CH 3 H H Genistein Diosmetin H H H H H H Medicarpin CH 3

26 What would it be like to view all analytical data in a database?

27 The Benefits of Homogenizing Data! Provides a uniform legacy database for the future! Cost and Time savings in terms of training and ease-of-use! Chemically enabled knowledge retrieval! Continued expansion as technologies change! Roles and responsibilities - populated by spectroscopists and viewable by chemists

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