Future Lab: Smart Not Dark

(1)

Future Lab

-“

“

Smart Not Dark

”

Jeremy G.Frey

School of Chemistry, University of Southampton, UK

(2)

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1 1 2 2 1 3 Sample of

4-flourinated biphenyl

Add Reflux

Butanone Sample of K2CO3 Powder Weigh grammes 0.9031 Measure 40 ml Add Weigh 2.0719 g text Butanone dried via silica column and

measured into 100ml RB flask. Used 1ml extra solvent to wash out container.

Started reflux at 13.30. (Had to change heater stirrer) Only reflux for 45min, next step 14:15.

Add Reflux Add Dissolve 4-flourinated biphenyl in butanone Add K2CO3 powder Heat at refluxfor 1.5 hours

text

Annotate

Ingredient List

Fluorinated biphenyl 0.9 g Br11OCB 1.59 g Potassium Carbonate 2.07 g Butanone 40 ml

Human Computer

interaction

Semantic RDF

Platform

Computational Grid

High throughput

Chemical automation

Smart Labs

Instruments

on the Grid

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Molecular Beam van der Waals IR Diode Laser Spectroscopy

OPO IR/VUV cluster spectra

UV ns pump/probe mol beam photochemistry

Interfacial SHG ns studies

Interfacial SHG ps / fs studies

Single molecule IR spectra OPO/STM

Confocal Raman in situ probe

Nano-scale x-ray studies

E-Science - useful computer science!

Simulations

Ab initio

QM

(4)

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Laser X-ray generation

• Need

very high

laser powers:

• Peak intensity

!

10

15 _W/cm

2

(6)

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Damage limitation

!

Conventional damage threshold: 200 ph/Å

2

2 _{Damage process}

_{Damage process}

!

inelastic scattering of electrons out of molecule

!

Coulomb repulsion of remainder

!

Timescale?

fs

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Square Grid Diffraction

!

Record x-ray diffraction by filter support grid.

!

340

340 !

!

m square apertures, 18

!

m

bars.

!

50cm source to grid, 100cm grid to camera.

!

Observe spatial variation of diffraction patterns.

!

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Fresnel

diffraction of EUV

_{diffraction of EUV}

beam

!

Wire mesh: 18

!

!m

m

bars, 340!m spacing

bars, 340

!

m spacing

(Al filter support)

!

Experiment and

theory agree.

!

Incoherent sum of all

harmonics.

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Chemical Grids

!

Start in the laboratory

–

pervasive physical

grid (Smart Tea)

!

Computational chemistry very significant

source

–

in

silico

grid (

Chem

MyTea

)

!

Used by chemists so must be simple to

support & maintain -

simple, stable,

secure, & autonomic

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What are the people up to?

Who is doing what?

Where are they doing it?

What is the environment like?

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critical data

The laboratory

notebook has been

the way scientific

research has been

recorded for over

200 years

Can we do better

now?

How about an

(13)

Like cash machine

electronic notebooks

have taken many forms

we want one that is

simple to use in the lab

whilst doing actual

(14)

Permanent,

primary

record

Observations

(15)

Observations

are

never

collected on bits of

paper to be written up

later on!

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Digital

record at

source

don’t try

to add

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Chemists and programming

!

Many Chemists

think that they can

program

!

So leave the

systems to the

Chemists

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What about that! His brain uses formal

logic! No wonder it took so long to get

a result

e-Workflow

Some Chemists

can and leaving

it to the

computer

scientists can

give you a

perfect system

for a problem

you didn’t

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COSHH

leverage off things we already have to do

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But How to get

chemists and

computer

scientists to

understand each

other

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Result of extensive

collaborative HCI

research between

Computer

Scientists and

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But what

about the

laboratory

envionement?

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Smart Places &

Things

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Temperature

in the lab

(32)

Student’s

PC

My PC

(33)

Friends in

IBM

Student’s

PC

My PC

Door

opening

Temperature

(34)

(35)

(36)

Temperature

My PC

Message

(37)

Message

Broker

Friends in

IBM

Student’s

PC

My PC

(38)

Message

Broker

Friends in

IBM

Student’s

PC

My PC

(39)

Mobile

Phone

Message

Broker

Translator

Service

Friends in

IBM

Student’s

PC

My PC

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Pub/Sub for Laboratory data

using a broker and ultimately

delivered over GPRS

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We don’t

want to

take this

technology

too far.

There are

privacy

issues

“

When we implant your pacemaker, we can, for a

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Security

and trust

for

(49)

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First, they do an online search

Need to make

the data

available

Need to be

able to find it

(51)

Separating Data from Interpretations: A

crystallography

example

Underlying

data

(52)

Access to

ALL

underlying data

(53)

Subversive

and furtive

sharing &

exploitation

of data

CAS

RDF

OAI

Taxi

E-user

(54)

Chemistry Data

private or public,

(55)

Several groups making and analysing the

library Administrative Domains transfer

or share the data

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e

-vasive computing

_{-vasive computing}

The disappearing person

People

Technology

E-vasive Computing

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