Outline structure of the Volume as at 5 January 2011 was as follows. Page numbers are suggested in parentheses.
PART A: Instrumentation and Methods
Overview and Principles (20)
Instrumentation
- Laboratory X-rays
- - Diffraction geometry (15)
- - Collimation and optics
- - Detectors
- Synchrotrons
- - Diffraction geometry (20)
- - Collimation and optics
- - Detectors
- Neutrons
- - Diffraction geomety (10)
- - Collimation and optics
- - Detectors
- Electrons (5)
Specimen preparation (5)
Sample Environment
- Temperature (5)
- High Pressure (5)
- Electric field (5)
- Reaction cells (incl humidity) (5)
Data Processing
- Intensity of patterns (5)
- Bragg reflections (5)
- Peak profiles (10)
- Indexing (10)
- Data reduction to F(hkl) (5)
- Space group determination (5)
- Non standard correction algorithms 5
PART B: Crystal Structure Analysis
Qualitative analysis
- Phase analysis (10)
- Whole profile analysis (20)
- Databases ICDD (10)
- High-throughput (5)
Standards and Instrument Performance (10)
Quantitative phase analysis (25)
Solving Crystal Structures
- Overview (5)
- Reciprocal space methods (10)
- Real space methods (15)
- Using additional information (5)
- PDFs (5)
Structure Refinement
- Rietveld refinement (20)
- Other methods incl. energy refinement (5)
PART C: Defects, Texture, Microstructure and Fibres
Amorphous materials
- SANS and SAXS (20)
- Wide-angle X-ray scattering
- Quantitative
Nanocrystalline materials (10)
Grain size and grain size distribution (10)
Stress and strain (10)
Domains and domain walls (incl. electron microscopy)
Texture (10)
Defects (10)
Thin films (10)
Multilayers (10)
Fibres 10
Incommensurate phases (with HREM) (5)
PART D: Applications
Macromolecules (10)
Zeolites Baerlocher (10)
Minerals and Mining (15)
Inorganic structures (10)
Glass ceramics (5)
Ceramic materials (incl medicals) (10)
Metals and alloys (5)
Cement (10)
Polymers and Fibres (10)
Pharmaceuticals (10)
Forensic science (5)
Materials for energy storage and conversion (10)
Magnetic materials (10)
Catalysis (10)
Peroleum and Petrochemicals (10)
Superconductivity (10)
Composites (10)
Paint and Pigments (10)
Piezzo ceramics (5)
Aeronautics and Space (10)
Art and archaeology (10)
Combined methods with Raman and DSC (5)
Software (30)
Index (20)
Glossary (10)
Outline of the volume
-
Brian McMahon
- Site Admin
- Posts: 116
- Joined: Fri May 13, 2011 12:34 pm
Re: Outline of the volume
Posted on behalf of Chris Gilmore:
International Tables Volume H: Comments from the Powder Diffraction Community
The proposed contents for International Tables has been circulated for comment to the Powder Diffraction Commission, and their comments are enclosed. My comments are in red.
From Bill David:
The overall list is comprehensive but I'd like to suggest a different breakdown of PARTS.
The principal success of powder diffraction over the past 40 years has been crystal structure analysis and it seems to me that is would be better to split PART A into two to give the following:
PART A: Instrumentation and Methods
PART B: Crystal Structure Analysis
PART C: Defects, Texture, Microstructure and Fibres
PART D: Applications
Index
Glossary
Going straight from "Instrumentation and Methods" to "Defects, Texture, Microstructure and Fibres" would seem odd to me in a List of Contents. I propose, as a first iteration, simply to divide PART A in Chris's spreadsheet to
PART A: Instrumentation and Methods
Overview and Principles
Instrumentation
Specimen preparation
Sample Environment
Data Processing
PART B: Crystal structure analysis
Qualitative analysis
Standards and Instrument Performance
Quantitative phase analysis
Solving Crystal Structures
Rietveld Refinement
and resume the discussion of sub-sections.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
I would also include a section on statistics - least squares and beyond including likelihood (but: from Pam Whitfield: Bill has a point but I'm not sure if the Tables are the place to do it...
Comment: We already have sections on statistics in other volumes, and I don’t think this is necessary.
Following on from Ian’s comments about instrument geometries, there are many geometries to cover even for laboratory X-rays and it would be good to collate together all the good work that has been done since the 1940s and 50s. Authoritative discussions of sources and source line shapes would also be invaluable (and necessary) and may be most appropriately included in the separate source sections. I’m not sure if there is a page limit (indeed, I hope not) but I’d expect the instrumentation section perhaps to be double the current proposed length. For example, TOF is only half of neutron diffraction and the discussion of TOF line-shape, diffractometer geometry (including guides, etc.) and the whole issue of reducing the data to S(Q) will be impossible to squeeze into 5 pages.
I would, of course, also wish to see a comprehensive discussion of the statistics behind powder diffraction – all the way from least squares and likelihood to precision and accuracy – there are many discussions of fundamental statistics in the International Tables.
Comment: We already have sections on statistics in other volumes, and I don’t think this is necessary.
It did also occur to me that dual authorship of each sub-section would be good as it should not only speed up the writing process but also reduce the potential for subjectivity.
Comment: We are running an author backup process.
When I was CPD chair, we discussed this project and there were a number of concerns expressed. Personally, I think that it’s an excellent idea but it’s a huge responsibility to stand on the shoulders not only of Hugo Rietveld but also of Arthur Wilson, Bill Parrish, Harold Rooksby and others and give a balanced, authoritative view of a very diverse and productive discipline with a long pedigree.
From Lubomir Smrcok:
I have gone through the items and suggest to rename the part "Rietveld refinement" to "Structure refinement" and change the contents accordingly.
I am sure that the older two-stages refinement and as well as new, on energy minimization based refinement, should be also included.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
From David Rafaja:
In my opinion, the microstructure analysis from X-ray powder diffraction data is a growing field of research and it may be an interesting issue for the proposed International Tables Vol. H.
Comment: This is covered.
From Ian Madsen:
Some suggestions (after a less than thorough examination of the topic) from me include:-
Under 'Qualitative Analysis' there is a heading 'PDF and Whole Profile Analysis'. Assuming that PDF = Pair Distribution Function, then these should be separate. PDF needs to go under 'Solving Crystal Structures' - my suggestion for author = Egami/Billinge. To me Whole Profile Analysis means crystal size/strain, defect density etc.. my suggestion for author = Scardi/Leoni.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
Under 'Qualitative Analysis' - include 'Clustering' and/or 'Principle Component Analysis' - my suggestion for author = someone from Chris Gilmore's group.
Comment: This is covered.
I think 'Indexing' should be the second item under 'Solving Crystal Structures' rather than 'Data Processing' - after all, it is the first step in structure solution.
Comment: I don’t agree. Indexing can be used for a variety of purposes not just crystal structure analysis.
I would like to see a small section, possibly under 'Data Processing' or 'Rietveld Refinement' that discusses "non-standard" correction algorithms - e.g. a fixed incident-beam-to-sample geometry or transmission geometry require different intensity and sample displacement algorithms to the "normal" (i.e. what is conveniently coded into whatever software is being used) - lots of folks overlook this and then wonder why thermal parameters etc.. etc.. don't make sense. Some discussion of common geometries and the maths describing e.g. intensity variation vs 2Theta would be useful. I have a book (I think Egami/Billinge) that has some of this already described.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly
I would like to see the next iteration of topics before I make too many suggestions re: authors. There might be a couple of locals from the Land of Oz who I could tap on the shoulder to contribute to either sections or sub-sections.
From Elena Boldreva:
1. The best people to write on powder diffraction at high pressures could be, in my opinion, which is shared also by many other HP-people, Brian Toby (Argonne National Lab), Robert Dinnebier (Max Plank Institute Stuttgart), and Yaroslav Filinchuk (ESRF). Leonid Dubrovinsky is very knowledgeable about high pressure techniques, but he is not a powder diffraction person.
Comment: What do you think?
2. Sergei Tsybulya (Novosibirsk State University) could make a contribution on the manifestations of various types of defects in powder diffraction patterns, including the studies of nanostructured samples. He can also write on the powder diffraction studies of catalysts in real reaction media in situ.
3. I did not find a chapter on powder diffraction of proteins in your draft, which should be included, I think. Either Irene Margiolaki or anyone from the same group could be invited.
Comment: These is a chapter with von Dreele’s name attached.
4. Evgenii Antipov (Moscow State University) could be a contributor for applications of powder diffraction in materials sciences, and also on studies of complex incommensurate phases by joint usage of powder diffraction and HREM.
Comment: What do you think?
5. Angelo Sironi (Milan University) could contribute on metal-organic framework structures studied by powder diffraction.
Comment: What do you think?
6. Vladimir Chernyshev (Moscow State University) could contribute on structure solution of pigments and other difficult cases of organic low-symmetry flexible molecules.
Comment: What do you think?
From Rosanna Rizzi:
About the proposed international tables I agree with the subdivision proposed by Bill and also I would move Indexing from Data Processing into Solving Crystal Structures. In addition a sub-section on 'space group determination' should be add.
Comment: I don’t agree with the 1st comment, but I agree with the second and a new 5-page section has been added.
About the authors:
Cinzia Giannini and Fabia Gozzo for section Instrumentation (laboratory X ray and Synchrotron)
and I would like to propose my self supported by two colleague of mine (Angela Altomare and Anna Moliterni) for section Solving Crystal Structure (f.e., reciprocal space methods)
I have modified the spreadsheet for Alomare & Moliterni.
What is Needed Now
Actions
1. Following these comments, I have modified the proposed outline and author list, and this is enclosed. What are your views?
2. Part C has been completely removed – it need to be part of Volume I. We need editors for volume I (EXAFS, XANES, etc.)
3. We need to update the list of potential authors. They are marked as ‘*’ in the spreadsheet. Can you please add suitable people.
4. We need a list of e-mail addresses and physical addresses. Can you please add the ones you know. Some e-mail addresses are proving difficult to find; they are marked with ‘??’; please help fill them in.
5. I propose that we define a set of symbols that all authors can use if appropriate. We can put a list up from other volumes of International Tables (once we have agree on it), and perhaps use a wiki for authors to comment and modify? We should also supply a discussion forum on-line.
6. Time is not on our side. I would be grateful for a quick response. I am able to act as the coordinator of this volume, but I will need a lot of help and input, and this will need a big commitment from the other editors. Is everyone sure they have the time for this? If not, then now is the time to find other editors to be involved.
Chris Gilmore
19 November 2009
International Tables Volume H: Comments from the Powder Diffraction Community
The proposed contents for International Tables has been circulated for comment to the Powder Diffraction Commission, and their comments are enclosed. My comments are in red.
From Bill David:
The overall list is comprehensive but I'd like to suggest a different breakdown of PARTS.
The principal success of powder diffraction over the past 40 years has been crystal structure analysis and it seems to me that is would be better to split PART A into two to give the following:
PART A: Instrumentation and Methods
PART B: Crystal Structure Analysis
PART C: Defects, Texture, Microstructure and Fibres
PART D: Applications
Index
Glossary
Going straight from "Instrumentation and Methods" to "Defects, Texture, Microstructure and Fibres" would seem odd to me in a List of Contents. I propose, as a first iteration, simply to divide PART A in Chris's spreadsheet to
PART A: Instrumentation and Methods
Overview and Principles
Instrumentation
Specimen preparation
Sample Environment
Data Processing
PART B: Crystal structure analysis
Qualitative analysis
Standards and Instrument Performance
Quantitative phase analysis
Solving Crystal Structures
Rietveld Refinement
and resume the discussion of sub-sections.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
I would also include a section on statistics - least squares and beyond including likelihood (but: from Pam Whitfield: Bill has a point but I'm not sure if the Tables are the place to do it...
Comment: We already have sections on statistics in other volumes, and I don’t think this is necessary.
Following on from Ian’s comments about instrument geometries, there are many geometries to cover even for laboratory X-rays and it would be good to collate together all the good work that has been done since the 1940s and 50s. Authoritative discussions of sources and source line shapes would also be invaluable (and necessary) and may be most appropriately included in the separate source sections. I’m not sure if there is a page limit (indeed, I hope not) but I’d expect the instrumentation section perhaps to be double the current proposed length. For example, TOF is only half of neutron diffraction and the discussion of TOF line-shape, diffractometer geometry (including guides, etc.) and the whole issue of reducing the data to S(Q) will be impossible to squeeze into 5 pages.
I would, of course, also wish to see a comprehensive discussion of the statistics behind powder diffraction – all the way from least squares and likelihood to precision and accuracy – there are many discussions of fundamental statistics in the International Tables.
Comment: We already have sections on statistics in other volumes, and I don’t think this is necessary.
It did also occur to me that dual authorship of each sub-section would be good as it should not only speed up the writing process but also reduce the potential for subjectivity.
Comment: We are running an author backup process.
When I was CPD chair, we discussed this project and there were a number of concerns expressed. Personally, I think that it’s an excellent idea but it’s a huge responsibility to stand on the shoulders not only of Hugo Rietveld but also of Arthur Wilson, Bill Parrish, Harold Rooksby and others and give a balanced, authoritative view of a very diverse and productive discipline with a long pedigree.
From Lubomir Smrcok:
I have gone through the items and suggest to rename the part "Rietveld refinement" to "Structure refinement" and change the contents accordingly.
I am sure that the older two-stages refinement and as well as new, on energy minimization based refinement, should be also included.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
From David Rafaja:
In my opinion, the microstructure analysis from X-ray powder diffraction data is a growing field of research and it may be an interesting issue for the proposed International Tables Vol. H.
Comment: This is covered.
From Ian Madsen:
Some suggestions (after a less than thorough examination of the topic) from me include:-
Under 'Qualitative Analysis' there is a heading 'PDF and Whole Profile Analysis'. Assuming that PDF = Pair Distribution Function, then these should be separate. PDF needs to go under 'Solving Crystal Structures' - my suggestion for author = Egami/Billinge. To me Whole Profile Analysis means crystal size/strain, defect density etc.. my suggestion for author = Scardi/Leoni.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly.
Under 'Qualitative Analysis' - include 'Clustering' and/or 'Principle Component Analysis' - my suggestion for author = someone from Chris Gilmore's group.
Comment: This is covered.
I think 'Indexing' should be the second item under 'Solving Crystal Structures' rather than 'Data Processing' - after all, it is the first step in structure solution.
Comment: I don’t agree. Indexing can be used for a variety of purposes not just crystal structure analysis.
I would like to see a small section, possibly under 'Data Processing' or 'Rietveld Refinement' that discusses "non-standard" correction algorithms - e.g. a fixed incident-beam-to-sample geometry or transmission geometry require different intensity and sample displacement algorithms to the "normal" (i.e. what is conveniently coded into whatever software is being used) - lots of folks overlook this and then wonder why thermal parameters etc.. etc.. don't make sense. Some discussion of common geometries and the maths describing e.g. intensity variation vs 2Theta would be useful. I have a book (I think Egami/Billinge) that has some of this already described.
Comment: I think this is a good idea and I have modified the spreadsheet accordingly
I would like to see the next iteration of topics before I make too many suggestions re: authors. There might be a couple of locals from the Land of Oz who I could tap on the shoulder to contribute to either sections or sub-sections.
From Elena Boldreva:
1. The best people to write on powder diffraction at high pressures could be, in my opinion, which is shared also by many other HP-people, Brian Toby (Argonne National Lab), Robert Dinnebier (Max Plank Institute Stuttgart), and Yaroslav Filinchuk (ESRF). Leonid Dubrovinsky is very knowledgeable about high pressure techniques, but he is not a powder diffraction person.
Comment: What do you think?
2. Sergei Tsybulya (Novosibirsk State University) could make a contribution on the manifestations of various types of defects in powder diffraction patterns, including the studies of nanostructured samples. He can also write on the powder diffraction studies of catalysts in real reaction media in situ.
3. I did not find a chapter on powder diffraction of proteins in your draft, which should be included, I think. Either Irene Margiolaki or anyone from the same group could be invited.
Comment: These is a chapter with von Dreele’s name attached.
4. Evgenii Antipov (Moscow State University) could be a contributor for applications of powder diffraction in materials sciences, and also on studies of complex incommensurate phases by joint usage of powder diffraction and HREM.
Comment: What do you think?
5. Angelo Sironi (Milan University) could contribute on metal-organic framework structures studied by powder diffraction.
Comment: What do you think?
6. Vladimir Chernyshev (Moscow State University) could contribute on structure solution of pigments and other difficult cases of organic low-symmetry flexible molecules.
Comment: What do you think?
From Rosanna Rizzi:
About the proposed international tables I agree with the subdivision proposed by Bill and also I would move Indexing from Data Processing into Solving Crystal Structures. In addition a sub-section on 'space group determination' should be add.
Comment: I don’t agree with the 1st comment, but I agree with the second and a new 5-page section has been added.
About the authors:
Cinzia Giannini and Fabia Gozzo for section Instrumentation (laboratory X ray and Synchrotron)
and I would like to propose my self supported by two colleague of mine (Angela Altomare and Anna Moliterni) for section Solving Crystal Structure (f.e., reciprocal space methods)
I have modified the spreadsheet for Alomare & Moliterni.
What is Needed Now
Actions
1. Following these comments, I have modified the proposed outline and author list, and this is enclosed. What are your views?
2. Part C has been completely removed – it need to be part of Volume I. We need editors for volume I (EXAFS, XANES, etc.)
3. We need to update the list of potential authors. They are marked as ‘*’ in the spreadsheet. Can you please add suitable people.
4. We need a list of e-mail addresses and physical addresses. Can you please add the ones you know. Some e-mail addresses are proving difficult to find; they are marked with ‘??’; please help fill them in.
5. I propose that we define a set of symbols that all authors can use if appropriate. We can put a list up from other volumes of International Tables (once we have agree on it), and perhaps use a wiki for authors to comment and modify? We should also supply a discussion forum on-line.
6. Time is not on our side. I would be grateful for a quick response. I am able to act as the coordinator of this volume, but I will need a lot of help and input, and this will need a big commitment from the other editors. Is everyone sure they have the time for this? If not, then now is the time to find other editors to be involved.
Chris Gilmore
19 November 2009
Re: Outline of the volume
In looking through the instrumentation sections, I didn't see anything on 2D image data collection. This needs something on calibration for detector position & orientation, integration issues, intensity corrections, masks, etc. particularly of concern for powder diffraction. Perhaps also something is also needed for those large arc 1D systems as well. This might be details but perhaps the issue is more about having sections on instrument calibration for each Instrumentation section in Part A.
I also note as an FYI that the older Tables (red books) have sections on powder diffraction - these should be considered in the writing of this volume.
Bob
I also note as an FYI that the older Tables (red books) have sections on powder diffraction - these should be considered in the writing of this volume.
Bob