Environmental Molecular Sciences Laboratory Scientific Collaboratories Remote Research

Environmental Molecular Sciences Laboratory Scientific Collaboratories: Remote Research and Education Via the Internet James D. Myers EMSL Collaboratory Project Pacific Northwest National Laboratory

Environmental Molecular Sciences Laboratory DOE Restoration Challenges at Hanford • Cost: e 24 t ig H e at en re au White Bluffs Townsite S. Bu 100 N Areas U. Vernita Bridge 100 -KW & KE Areas 100 F Area Rt. 1 t. 2 or N – 30+ years Hanford Townsite th Yakima Barricade hway 24 State Hig a To Yakim • Time Game R 100 -B & C Areas Vernita of Rt. 11 A Meteorology 200 E Area Rt. 3 Rt US Ecology Arm y Sta Rattlesnake Springs te Ar So ut ay • Complex Problem h Ringold Wye Barricade Hig hw id . 4 Road p Loo Rt. 2 South 200 W Area WNP 2 WNP 4 24 0 WNP 1 Lan d s R Eco 4 h ut So FFTF Battelle Observatory Ra ttle sn Project Ale Hdqtrs. ak e. M tn River t. logy Columbia To Vantage & Seattle State Highway 243 rtm St Blu ffs p S of pa hw ay W hit Fis TO Othello De t or e dlife Wil at s& rie he – $40 B (FY 1989) – $80 B (FY 1992) St 100 -D & 100 H DR Areas Area Horn Rapids Dam . E l. 3 300 Area 58 1 Battelle's Richland Research Complex r ive a. R im k Ya West Richland 22 4 Richland Benton City te Sta To kim Ya a ay hw Hig Federal Building To Pa Interstate 182 To K enn ewic k sco – 1500+ Sites – 1. 4 billion cubic meters of contaminated soils – 900, 000 cubic meters of radioactive waste – 70+ megacuries of radioactive waste – 150 square miles of contaminated aquifer • Compliance Requirements – EPA – State

Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Mission. . . to advance molecular science and support the long-term environmental missions of the U. S. Department of Energy. Collaborative Research Facility. . . to make unique research resources available to DOE scientists and researchers from academia and industry. . to provide the opportunities needed to educate and recruit young scientists to meet the demanding challenges of the future.

Environmental Molecular Sciences Laboratory Scientific Issues: Contaminated Soils and Groundwater

Environmental Molecular Sciences Laboratory The Collaboratory Concept A Collaboratory is a “. . . ‘center without walls, ’ in which the nation’s researchers can perform their research without regard to geographical location – interacting with colleagues, – accessing instrumentation, – sharing data and computational resources, [and] – accessing information in digital libraries. ” Bill Wulf (1989). . . going beyond text exchange and conference/presentation metaphors; bringing scientific resources into an environment to allow in-depth, collaborative work.

Environmental Molecular Sciences Laboratory Supporting Scientific Collaboration • • Discovery Contact / Setup Training Remote Experiment Monitoring Remote Analysis Remote Consultation Joint Authoring of Papers

Environmental Molecular Sciences Laboratory Scientific Collaboration: • Intermittent • Involves complex, multidimensional data • No routine data handling • Discovery/learning • Archetypes: – – Peer-to-Peer Mentor-Student Inter-disciplinary Producer - Consumer

Environmental Molecular Sciences Laboratory The Collaborative Research Environment (CORE) Design Goals • • Simple - easy to learn, no IP/port numbers Ubiquitous - cross-platform Integrated - single logon Extensible - easily add needed scientific resources Flexible - supporting different work processes Secure - for safety, intellectual property Reliable - guaranteed quality of service Transparent - allows natural social interaction

Environmental Molecular Sciences Laboratory Session Manager What the User Sees Scientific Instruments Colleagues Shared Computer Display Information Browsing Lab Notebook Analysis Tools Whiteboard

Environmental Molecular Sciences Laboratory Collaboratory Access via the WWW Start a Session Join a Session with one click. . . • • Web. Tour File Transfer Chat Box Televiewer Audio/Video Whiteboard Data Notebook On-line Instruments

Environmental Molecular Sciences Laboratory Web. Tour Mentoring Facility Linking WWW Browsers for: • Discussions • Lectures • Slideshows

Environmental Molecular Sciences Laboratory Cross-Platform Desktop Videoconferencing (audio, video, whiteboard) • Multicast Backbone (MBONE) Tools for Unix (Xerox PARC, LBL, NASA) – Audio - vat – Video - nv, vic – Whiteboard - wb • CU-See. Me Video for Mac, PC (Cornell) – Desktop Video – Connection to the MBONE • PNL Reflector Bridge – External Cu-See. Me Connections

Environmental Molecular Sciences Laboratory Mac. OS Tele. Viewer Collaboration Windows 300 ps SGI/IRIX • Dynamic Cross Platform Application Viewer • Monitor Experiments or Analysis Aplications • Future: – Differencing of Frames – Annotation – Record & Playback Solaris 300 ps

Environmental Molecular Sciences Laboratory EMSL On-Line RF Ion Trap Mass Spectrometer

Environmental Molecular Sciences Laboratory EMSL Electronic Notebook • WWW based access to EMSL data and meta-data • Automation of data/metadata input from instruments and calculations • Querying/ Searching • Simple, secure access to full datasets • Interactive input of results into notebook from the WWW • Rich media types (text, images, files, 3 D structures, voice, animations, video, . . . )

Environmental Molecular Sciences Laboratory The Current Notebook Data Access: Table of Contents: • Notebooks • Folders • Pages • Metadata • Live Graphs • File Access Add a new page Threaded Annotations: text, local files, images, screen capture, audio, . . . Data and annotation types can easily be added

Environmental Molecular Sciences Laboratory Secure WWW Access EMSL Archive EMSL Electronic Notebook

Environmental Molecular Sciences Laboratory DOE 2000 • R&D – – – – Shared VR Inter-operability Framework* Collaboration Management* Security Architecture Floor Management Quality of Service Electronic Notebooks* FY’ 97 • Pilots – Diesel Collaboratory – Materials Micro. Characterization (M 2 C)

Environmental Molecular Sciences Laboratory Collaboratory Technology is on the way Is that it? Some new Technology Toys? We’re all a few % more effective?

Environmental Molecular Sciences Laboratory Electronic Collaboration: Worse, Better, • • Lack of non-verbal cues Lack of presence Delays, network outages Parallel development: – infrastructure – applications – environments • Remote Access • Scaling • Desktop access to people, information and scientific resources • Automation of recording and routing • Translation/different views of data • Media integration • Anonymity / Equality or Different?

Environmental Molecular Sciences Laboratory Removing Distance (and Time) from the Equation If travel were free: Live where you want Buy clothes in New York Pick up wine an cheese in Paris Dine on a beach in Tahiti

Environmental Molecular Sciences Laboratory Separated by Distance & Time: Resource Discovery Learning/Training Problem Solving Remote Consultation. (Set-up) Remote Experiment Monitoring & Analysis Joint Authoring of Papers • • • • • • Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Li - 1 1. O 1 Li. O 2 90. 3 180. 0 C 3 CO 1 Li. OC 2 180. 0 C 4 CO 1 Li. OC 2 90. 0 C 4 CO 1 Li. OC 2 270. 0 H 5 CHa 3 OCHa 1 0. 0 H 5 CHb 3 OCHb 1 alfa 0 H 5 CHb 3 OCHb 1 -alfa 0 H 6 CHa 3 OCHa 1 0. 0 H 6 CHb 3 OCHb 1 alfa 0 H 6 CHb 3 OCHb 1 -alfa 0 H 7 CHa 4 OCHa 1 0. 0 H 7 CHb 4 OCHb 1 alfa 0 H 7 CHb 4 OCHb 1 -alfa 0 H 8 CHa 4 OCHa 1 0. 0 H 8 CHb 4 OCHb 1 alfa 0 H 8 CHb 4 OCHb 1 -alfa 0

Environmental Molecular Sciences Laboratory New opportunities: • Exposing students to ‘real world’ science and the latest scientific techniques • Connecting researchers at smaller institutions to their colleagues and expensive instrumentation • Allowing increased specialization (instrument developer, data analyst, experiment designer) • Allowing cross-disciplinary projects

Environmental Molecular Sciences Laboratory U. W. Chem 155 - Live from the EMSL WWW/ Excel Spreadsheet Remote Data Acquisition A/V, Web. Tour Lecture EMSL WWW Data Notebook John Price

Environmental Molecular Sciences Laboratory Organzational Options: • Buying 1/4 of an NMR spectrometer • Assembling a “Scientific SWAT Team” to address a new problem • Virtual Institutes - one stop shopping for related techniques

Environmental Molecular Sciences Laboratory PNNL-LBNL Virtual Research Facility James D. Myers, John M. Price, Paul D. Ellis - PNNL Stu Loken, Bill Johnston, Deb Agarwal - LBNL A pilot project enabling and supporting productive collaborative chemistry research between PNNL and LBNL: Molecular Characterization by NMR and Crystallography

Environmental Molecular Sciences Laboratory Collaboratory for Undergraduate Research and Education (CURE) Joint DOE / NSF project • Student classroom experience enhancement • Faculty skills enhancement • Student research enhancement. . . learning in the context of real-world problems and interdisciplinary science. . . training researchers who become inspired by DOE missions … understanding how to make collaborative interactions scale CURE Workshop - PNNL, Oct. 16 -19, 1996

Environmental Molecular Sciences Laboratory

Environmental Molecular Sciences Laboratory And New Questions: • What’s a paper? How do we evaluate work across institutional boundaries? • When is research work and when is it education? • What’s more important - home or virtual istitute affiliation? Who are your peers? • What good is second best? (What’s software and what’s plumbing? ) What is the best division of work (what scales) ?

Environmental Molecular Sciences Laboratory Collaboratories • more than new technology • a new paradigm for scientific Research and Education Borromean Rings the synergy of collaboration

Environmental Molecular Sciences Laboratory Acknowledgments • Thom Dunning, Ray Bair, Eric Leber, Norm Chonacky • Debbie Payne, Ken Yates, and many others. . . (CORE, Tele. Viewer) • John Price (EMSL On-Line) • Students (Electronic Notebook) • U. S. Department of Energy – Mathematical, Information and Computational Sciences Division of the Office of Energy Research » Distributed Collaboratory Experiment Environments (DCEE) – Pacific Northwest National Laboratory (PNNL) » Laboratory Directed Research and Development (LDRD) Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle Memorial Institute for the U. S. Department of Energy under Contract DE-AC 0676 RLO 1830.

Environmental Molecular Sciences Laboratory EMSL Collaboratory Related Research: Collaboratory Group http: //www. emsl. pnl. gov: 2080/docs/collab/Collab. Home. html Jim Myers (Collab Tech Brief) EMSL On-line Instrument Project http: //130. 20. 186. 137: 2080/index. htm John M. Price et. al. Rattlesnake Mountain Observatory Alliance for the Advancement of Science Through Astronomy (AASTA) http: //www. emsl. pnl. gov: 2080/docs/RMO/ Eric Leber, Ken Swanson (flyers, Alan Hale talk)