Monday, 21 August 2017 0900 Hrs – 1600 Hrs
Congress registered delegates can opt for ONLY ONE of the free workshops mentioned below. As the seats are limited, registration will be on first-come-first-served basis. Click on the Workshop name or scroll down for further details on the content of the Workshops.
To select a Workshop
W1 X-Ray Absorption Spectroscopy for the Crystallographer
Hyderabad, 21 August 2017
Venue: MR. 1.01
This one-day, free tutorial workshop will provide an overview of the physics and chemistry of X-ray Absorption Spectroscopy with a particular emphasis on its complementarity with diffraction techniques. The curriculum will include introductions to beamline instrumentation, measurement methods, and methods of data processing and analysis.
This workshop, which is organized by the IUCr XAFS Commission and the International X-ray Absorption Society, with the local support from the Board of Research in Nuclear Science (India), will be held on 21 August 2017 in HICC.
Christopher Chantler (University of Melbourne, Australia; e-mail: firstname.lastname@example.org)
Farideh Jalilehvand (University of Calgary, Canada; e-mail: email@example.com)
Bruce Ravel (National Institute of Standards and Technology, USA; e-mail: firstname.lastname@example.org)
Dibyendu Bhattacharyya (Bhabha Atomic Research Centre, India; e-mail: email@example.com)
W3 Rigaku Oxford Diffraction: CrysAlisPro and Olex2 Workshop
Hyderabad, 21 August 2017
Venue: MR. 1.02
This workshop will be split into two sections. The first will cover how best to collect and process your data within CrysAlisPro. The second half is dedicated to solving and refining your structures in Olex2.
CrysAlisPro is a powerful and freely available data processing program that is able to read images from most commercially available detectors, whether or not the data was collected with CrysAlisPro. The software is capable of handling complex crystals, including twinned, multiphase, and incommensurate samples. Using a range of examples, the aim is to teach both standard and non-standard data processing workflow. Specifically, data integration (software strategies and settings; frame scaling; empirical absorption correction), data reduction (face-indexed absorptions corrections, beam profile corrections), and space group determination, will be covered. This session is ideal for participants either collecting or just processing data with CrysAlisPro.
Olex2 handles very complex crystallographic tasks through an intuitive GUI. The graphical user interface is the result of 10 years of striving to provide the best possible experience to modelling even the most challenging structures with ease. The workshop will begin by hands-on routine structure solution and refinements within Olex2, highlighting the general workflow of the program. This is ideal for novices in crystallography or those new to Olex2. Following on from this, more in-depth samples will be tackled, for example those with disorder. Finally there will be some time spent on preparing your structure for publication. Participants will generate comprehensive CIF based on all experimental information available from the start of the experiment to the final stages of the refinement. They will also be generating reports and include molecular graphics suitable for publication submission.
Note: In order to ensure efficient use of the workshop time, participants will be asked to download, install, and test the software on their personal Windows laptop prior to the workshop. Datasets and documentation will also be made available for download.
Dr. Alexandra Griffin – (Rigaku Oxford Diffraction; e-mail: firstname.lastname@example.org)
Dr. Fraser White – (Rigaku Oxford Diffraction; e-mail: email@example.com)
Takashi Sato – (Rigaku Oxford Diffraction; e-mail: firstname.lastname@example.org)
Dr. Horst Puschmann – (OlexSys; e-mail: email@example.com)
W4 CSD Workshop: Communication, Education and Research
Hyderabad, 21 August 2017
Venue: MR. 1.03
The Cambridge Structural Database (CSD) is the world’s repository for small-molecule organic and metal-organic crystal structures, containing more than 850,000 entries. The Cambridge Crystallographic Data Centre (CCDC) not only distribute the CSD but also provide a comprehensive set of software tools that enable the valuable structural data to be searched, analysed, visualised and explored. This full-day workshop on the CSD and its associated software is split into two half-day sessions.
Session 1: Deposit, access, visualise, educate
This first session of the workshop will highlight how free services available through CSD-Community can exploit the knowledge contained in the CSD to aid both education and research.
Topics covered will include:
- CSD Deposition tools including validation and integrity checks
- Sharing and accessing structures
- Educational resources and tutorials
- The production of high impact graphics and movies
Session 2: Advanced research applications
The second session of the workshop will take attendees through a range of fundamental, intermediate and advanced research applications of the CSD Python API. The CSD Python API is a powerful platform, now installed automatically alongside the CSD desktop software, which provides programmatic access to the complete range of CSD data and functionality. We will help you put together bespoke analyses as well as tailored application scripts to address common challenges in a diverse range of structural research applications, from fundamental crystallography to drug discovery and development.
Note: Attendees should already have access to the CSD (including the CSD Python API)through their institution’s CSD licence,but for any attendees without an existing license, we will provide workshop licences in advance. Participants will be expected to bring along their own laptops and to have already installed the CSD software on their laptop prior to the workshop.
Dr Amy Sarjeant – (Cambridge Crystallographic Data Centre, Piscataway, NJ, USA)
Dr Peter Wood – (Cambridge Crystallographic Data Centre, Cambridge, UK)
Suzanna Ward – (Cambridge Crystallographic Data Centre, Cambridge, UK)
Dr Andrew Maloney – (Cambridge Crystallographic Data Centre, Cambridge, UK)
For questions, email firstname.lastname@example.org
W5 COMCIFS Dictionary Writing Workshop
Hyderabad, 21 August 2017
Venue: MR. 1.04
The Dictionary Writing Workshop will provide participants with the skills to create high-quality dictionary definitions and complete data dictionaries suitable either for inclusion within the CIF/mmCIF framework or as standalone dictionaries for use within other data frameworks, such as NeXus. Participants will be guided during practical sessions towards the goal of producing a complete dictionary or set of additional definitions in a scientific domain of interest to them.
At the end of the workshop, participants will be able to:
- Understand the role that dictionaries play in data specifications
- Understand how datanames are stored in a variety of data formats (including “3-column ASCII”/CIF/NeXus)
- Construct a high-quality dataname definition
- Construct a DDL2/m domain dictionary potentially building on previously-existing dictionaries and/or previously-existing data standards
Participants wishing to construct a dictionary for a particular domain are encouraged to bring a wish list of the items for inclusion in the dictionary to the workshop, and will be guided throughout the workshop in constructing their particular dictionary.
Prerequisites: There are no specific requirements. In particular, no programming or CIF experience is assumed.
James Hester (ACNS, ANSTO, Australia; email: email@example.com)
W6 Electron Diffraction for Materials Science and Pharmaceutical Applications
21 August, 2017
Venue: MR. 1.05
This workshop will focus on applications of electron diffraction in materials science and pharmaceuticals. After a basic introduction to transmission electron microscopy (TEM) and electron diffraction (ED) there will be an in depth analysis of the latest state-of-the-art applications in materials science and crystal structure analysis using electron diffraction. This will give a unique opportunity for young and senior scientists from industry and academia to learn about exciting latest results in this area. There will be useful case studies for solving pharmaceutical crystal structures with ED along with amorphous and nanomaterials characterization, orientation, phase, texture maps at the nanometer scale for alloys, metals, semiconductors and organics.
NanoMEGAS SPRL, Belgium (http://www.nanomegas.com/pharma) is the workshop organizer working in close collaboration with leading Indian academics and scientists from the materials science and pharmaceutical industry communities.
Click here for Program
Time: 8.30 AM to 4.30 PM