WELCOME TO WATERS WILMSLOW

©2015 Waters Corporation 1

WELCOME TO WATERS WILMSLOW


General Welfare Arrangements

Access to and around the building

– Access cards are issued to all visitors.

– You must display your card at all times.

Washroom facilities

– Located across the Ion Path, adjacent to the restaurant.

Multi Faith Room

- Located across the Ion Path, along the corridor on the right hand side of the washrooms.

First Aid & Accidents

– Contact your host in the event that First Aid is required.

Smoking

– A smoking shelter is available at the rear of the building

(marked red on diagram).

– This is the ONLY permitted smoking area on site.

– On leaving Reception, turn left and follow the path round

the building.


Action in the Event of a Fire

In the event of a fire, activate the alarm by pressing the nearest RED manual call point - located by fire exits and throughout the building.

On hearing the audible alarm, leave the building by the nearest available fire exit (these are signed).

Do not take personal belongings.

Do not use the lifts.

All magnetic door locks will release on activation of the fire alarm. Should a door fail to unlock, activate the GREEN Emergency Door Release switch.


Evacuating the Building

– Use the preferred evacuation routes shown below and make your way to Assembly Point 3.

– At the assembly point, use your access card to acknowledge you are no longer in the building.

– Remain at the assembly point until instructed otherwise by your host.

– Should you require any assistance in the event of an evacuation, please contact your host so

additional arrangements can be made.

JD Suite

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Thursday 26th March

Applications of IMS in Pharmaceutical Analysis

13.00 Welcome – Brian Smith

13.15 IMS in Drug Metabolism at MSD – Kevin Bateman

13.45 IMS-based approaches – the role of IMS and CCS in workflows of in vivo drug metabolism studies – Ralf Laux

14.15 Travelling wave ion mobility spectrometry in drug metabolite profiling and identification: current applications and future perspectives – Filip Cuyckens

14.45 Coffee

15.15 Discussion: IMS – niche application or mainstream workflow component

16.00 Ion mobility research at Waters: theory and hardware - Keith Richardson, Kevin Giles and Gordon Kearney

16.45 Follow up discussion

17.30 Coach to Hotel

19.00 Collection for Customer Dinner


Friday 26th March am

07.30 Coach from Hotel

8.00 Welcome and Coffee

Applications of IMS in other spaces

8.20 A new career for collision cross section – Severine Goscinny

8.45 A snapshot of the benefits and practice of ion mobility with CCS screening - Mike McCullagh

9.10 Combination of ion mobility and ultrahigh-resolution MS and CCS calculation for structure elucidation in complex mixtures - Sunghwan Kim

9.35 Resolving solution structures in the absence of solution: prospects for biopharma - Perdita Barran

10.00 Coffee

10.30 Discussion 2: CCS libraries – approaches, construction and utility

11.30 Lunch


Friday 26th March pm

Working with CCS data, where are we, where are we going?

12.30 Using ‘small molecule’ CCS for ID and prediction in ion mobility spectrometry – Cris Lapthorn

13.00 Predicting theoretical collision cross sections for small molecules – Bela Paizs

13.30 The effective use of shape selective mass spectrometry in formulation studies: relating measured, predicted and calculated CCS values – Jim Scrivens

14.00 IMS data handling in UNIFI 1.8 – David Eatough

14.30 Coffee

14.50 Discussion: Is it feasible to make CCS prediction routine and user-accessible

16.00 Wrap up and depart


Discussion 1 - IMS – niche application or

mainstream workflow component?

Mark Wrona


Questions

Added Information

– Do we have enough information from LC-MS and LC-MS/MS studies today?

– What doors do you think are opened by the addition of IMS to the datastream?

– How many labs could benefit from this added information?

Simplification

– Is there a need make data collected from LC/MS more accessible?

o E.g. Presentation of simplified and componentized spectra

– Could IMS help?

Routine use

– Could/should introduction of IMS become routine and as well understood as adding more resolution on LC (e.g. ACQUITY) or MS (e.g. Orbitrap)?

– What would need to change in order for that to happen?


Discussion 2 - CCS Libraries

Approaches, Construction and Utility

Steve Preece


Introduction : CCS

Valuable information for confirmation and identification

– Increased confidence

– Retention time independent parameter

Potential for adoption in routine screening

– Food and environmental applications

– Tox screening

– Extractables and leachables

– Natural products

Model building for prediction – what is needed?

– Precursor ions

– Product ions

CCS library(ies) required to allow use


Discussion

Acceptance of CCS

– What are the obstacles for the adoption of CCS as a routine tool?

Generation of libraries

– Who should generate them?

– How should they be generated?

o Empirical, theoretical?

– How do we ensure quality of CCS libraries?

– How many compounds are needed?

Ownership / Responsibility / Commercialisation

– Is there a value in vendor/proprietary libraries?

– Cross-vendor consistency/compatibility?

– CCS community?


Discussion Session 3

Is it feasible to make CCS prediction routine and

user-accessible?

Steve McDonald


IMS/CCS Roundtable 3 Is it feasible to make CCS prediction routine and user-accessible?

Confidence in results

What level of understanding is a novice CCS user expected to have to interpret: – if a CCS modelling calculation is good or bad?

– if a measured value is good or bad (or reasonable)?

– Replicates/Estimation of error (in calculation or measured)?

– Present the data to a team confidently?

What level of agreement is needed between a model and measured? – 5%, 2%, 1%

– If no agreement, is it worth modelling a second time under more rigorous conditions?

Is there need to define larger test sets? – company specific training sets vs generic small mol training set



Relative changes

If the predictive model agrees with the parent drug can we:

– Use faster modelling for derivatives

(hydroxylations/glucuronidiations/etc)?

– Develop relative CCS to predict/rationalize changes to the parent

Relative vs Absolute CCS

– In the absence of agreement between modelling and measured

value, is Relative CCS a good option?

– With good agreement of parent drug is Relative CCS an option for

BETTER predictions of metabolites?


IMS/CCS Roundtable 3 Is it feasible to make CCS prediction routine and user-accessible? Practical Workflows

What turn around time is needed to make models practical?

– Discovery/Screening Workflow

– Development Workflow

– Minutes/Hours/Days

What is the preferred model for obtaining CCS calculations?

– In-house Computer/CCS modeling group

– Third Party

o Service (Fee for service)

o Collaboration

– In house server/tools/setup provided by Waters or Third/Party

o Is this limited by cost, does it need to run on a regular workstation?


Feature sets to improve

CCS libraries? – Would a large generic library increase confidence in unknowns?

– Allow customers make their own libraries easily

– Matrix libraries? Bile, plasma, urine, tissues, microsomes to help rule reduce false positives

CCS precursor vs fragment libraries?

Software Enhancements?

Hardware Enhancements?

Visualization

Other?


WELCOME TO WATERS WILMSLOW

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