ICDD Grant-in-Aid - Guidelines for Proposals

Purpose of the Grant-in-Aid Program  
Each year, the International Centre for Diffraction Data (ICDD) extends financial support to qualified investigators, in the form of grants-in-aid awarded on a competing proposal basis, for the preparation of reference X-ray powder diffraction data. The ICDD charter stipulates that the goals of the ICDD include the collection and dissemination of diffraction reference standards and the sponsorship of suitable research projects for the improvement and utilization of such data. The ICDD Grant-in-Aid Program was established to contribute to these goals.

Directed Goals of Grants   
Preferential consideration will be given to proposals for generation of high-quality experimental powder diffraction patterns, based on new data for phases which are not now represented in the Powder Diffraction File (PDF), but which are likely to be of considerable interest to present and future PDF users. Special consideration will also be given to classes of substances of high current interest, including new types of materials which have significance in industrial and research applications. While these priorities will change with time, the ICDD interests generally lie in ensuring that the PDF satisfies the paramount needs of the diffraction community. Proposals for generating patterns of a series of materials differing only by substitution of similar atoms, with little effect on the patterns, will not be given high priority. 

On occasion, the ICDD will entertain grant proposals for the generation of high-quality experimental PDF patterns of materials for which current PDF patterns exist but are of such lesser quality that identification of the phases by most users is seriously affected. Also on occasion, the ICDD will consider proposals for the generation of high-quality calculated patterns based on demonstrably correct structure data for phases not already represented in the PDF. It should be remembered, however, that the main interests for the Grant-in-Aid Program are in the production of new, high-quality indexed experimental patterns. 

In the assessment of what is “new”, it should be borne in mind that, at any one time, 50,000 patterns may be in the editorial process at the ICDD. The intending proposer can avoid the disappointment of proposing a pattern that would potentially duplicate an existing, but as yet unpublished, pattern by contacting the Grant Coordinator at ICDD Headquarters prior to submission of a proposal for access to the web-based list of compounds in the ICDD master database which includes published patterns and those in the editorial process. 

Consecutive proposals will be considered for those grant recipients who have clearly demonstrated their ability to meet the goals of the current grant projects, while furthering the goals of the ICDD. Occasionally, an extenuating circumstance occurs during a recipient’s grant period which makes the recipient unable to complete the project by the deadline. When this occurs, the grant recipient must contact the Grant Coordinator immediately.

ICDD grants are not subject to cost accounting and reporting on the part of the recipient institution and, in exchange, cost-sharing on the part of the institution is expected. Typically this cost-sharing takes the form of waiver of indirect costs and contribution of faculty salary or principal investigator time. Copyright on the patterns and supporting information is transferred to the ICDD. However, publication in Powder Diffraction or other appropriate journals with acknowledgement of the ICDD Grant-in-Aid is encouraged.

Types of Grants 

Pattern-Producing Grants 

Standard  
Pattern-producing grants are intended principally to be supplements to other research projects in which single phase pure compounds are being synthesized and characterized. Support is provided by the ICDD to prepare reference powder diffraction patterns (d & I type) of these compounds for the PDF. The required data format to submit to the ICDD is CIF. The data entry program, DataQUACkER, (Appendix 3) allows users to save most of the GiA required data as a CIF. Submission of digitized diffractograms is a requirement of the ICDD Grant-in-Aid Program. This digitized pattern should be prepared in accordance with the guidelines of the ICDD (given in Appendix 5), entitled Guidelines for the Preparation of Digitized X-ray Powder Patterns. Similarly, grant recipients are strongly encouraged to produce Reference Intensity Ratio (RIR) data on all new phases. If Rietveld refinement is used in the work, the grantees are encouraged to submit the refined atomic coordinates and other crystal structural data.

Starter  
In response to proposals by groups not acquainted with the ICDD’s goals and expectations, “starter” grants are issued for the first-time grantees and are set at a maximum of 5 patterns for $1,000. Their purpose is to give promising potential grantees the chance to demonstrate that they have the required pattern-producing capability so that they can submit a strong proposal in time for a future deadline.

Pattern-Quality-Enhancement Grants   
The ICDD sponsors grants that are not intended to produce new patterns, but rather to support projects which advance the quality of the PDF by replacing existing patterns with improved ones. Included within this category are projects based on historical reviews of the PDF, reworking of data already present in the PDF, and preparation of supporting material. Consideration will be given primarily to those project proposals which are directly applicable to specific interests of the ICDD or have potential for future diffraction analysis tools or products. Please contact the Grant Coordinator before submitting an application for this type of grant to discuss suitability of the proposal.

Submission of Grant-in-Aid Proposals 

Grant-in-Aid proposal submission should be via the Grant-in-Aid Area link on the ICDD website (http://www.icdd.com/grants/). If you are a first-time grantee, please contact the Grant Coordinator to gain access. Deadlines for receipt of Grant-in-Aid proposals at ICDD Headquarters are 31 January and 31 July. An example of an application form for a Grant-in-Aid is included as Appendix 1, ICDD Grant-in-Aid Proposal for Reference Pattern Production. The proposal form solicits information such as the number, nature, and source of phases to be investigated. In addition, there should be a brief, but informative description of the qualifications of the principal investigator, a proposed budget, and the name of the organization and/or department which would receive the grant funding. Grant-in-Aid funding cannot be used as salary compensation, either directly or indirectly, for any then-current member of the ICDD Board of Directors or of the Grant-in-Aid Committee. ICDD policy permits payment only to a university or corporation; payment cannot be made to individual names or accounts.

Reports  
Coverage and Frequency
  
At least two reports on the accomplishments during each project year are required. Reports are to be submitted via the Grant-in-Aid Area link on the ICDD website (http://www.icdd.com/grants/).A progress report should be submitted at the middle of the project year for review by the Editor-in-Chief. A comprehensive progress report (Appendix 4, ICDD Grant-in-Aid Report Form) for the whole project year is due at the end of the fourth quarter unless a consecutive proposal is being submitted.

The ICDD Grant-in-Aid Report Form, Appendix 4, is used for annual reports. In preparing proposals and reports, include the chemical name as well as any common name of the relevant materials. In the case of organic materials, a Kekulé structure should be indicated, if it is known. If the Chemical Abstract Service Registry Number is known, this number should also be reported.

Submission of Powder Diffraction Patterns  
A portion of the report will contain the powder diffraction patterns that have been generated to meet the ICDD requirements.

The data entry program, DataQUACkER, should be used to create the files in the required format (Appendix 3). The program, DataQUACkER, is available through the grant web-based process using your Username and Password. Click on the link for #7 to view the DataQUACkER Instruction in Word and PDF, and to download the program. This new version now allows the user to submit both the integrated and peak height intensities in a single CIF.  There are now three tabbed panes titled Phase1, DIList-I, DIList-II.  The integrated intensities can go under DIList-I and the peak heights under DIList-II. While there are now two locations to place the raw data, you need only read the powder data into one of them.

Experimental patterns which display marked preferred orientation are generally unacceptable and should not be submitted, as they do not fulfill the Grant-in-Aid conditions. Patterns in which only one or two peaks are very strong and all others are extremely weak are naturally suspect in this regard and therefore need special validation to be acceptable. 

Any unindexed patterns require special justification to be accepted in the PDF. In particular, strong evidence of phase purity would be essential. 

Calculated patterns used to verify the correctness of an experimental pattern are useful to the reviewers and should be submitted along with the experimental pattern. 

Submission of digitized diffractograms is a requirement of the ICDD Grant-in-Aid Program. If Rietveld refinements have been used, submission of the refined atom parameters and any other structural data determined is also encouraged. 

In some cases, calculated patterns may be accepted as a product of the grant if experimental data cannot be obtained. Prior approval from the ICDD is required. Such patterns should include listings of all (up to a maximum of 199) reflections permitted by the space group, extending to some specified upper 2θ limit (typically in the range 80°–100° for high symmetry phases). Calculated data for very weak reflections, which are considered to be effectively undetectable, should be listed like all others, but the reflection intensities may be recorded as <0.1. A copy of the original paper for the structural data must be included, along with a statement by the Grantee describing checks on bond distances and bond angles and comparing calculated density with experimentally determined density. 

To aid you in meeting the ICDD standards, the following guidelines have been established in addition to those described in the reference “Guidelines for Grant-in-Aid Proposals”: 

The principal purpose of the ICDD Grant-in-Aid Program is to generate high interest patterns for the purpose of phase identification, and on occasion, quantitative phase analysis. This means patterns that are likely to be encountered by powder diffractionists doing actual phase identification. Any pattern may be considered of hypothetical interest, but we wish to address specifically the needs of the various communities actually using powder diffraction in phase identification. Determining patterns for all of the lanthanide substitutions of a particular phase does not enhance the phase identification utility of the Powder Diffraction File and is generally not supported. Exceptions may be made in cases where the powder patterns differ significantly; a difference in the cell greater than 1% in the lattice parameter must exist or they will not be accepted. It is also suggested that a survey scan be run to see if these criteria are met. 

We require experimental patterns with observed values of d’s and I’s which are unbiased by structural models or lattice parameters used in the analysis. Rietveld and profile fitting results may be influenced by the structural models used and thus may not be unbiased. If, however, Rietveld results are available, we encourage you to submit those results as well. 

It is required that experimental intensities be reported in peak height, as well as integrated intensities.

The ICDD has adopted the use of λ = 1.5406 Å as the recommended default value of CuKα for all ICDD products. If you are using CuKα radiation in your grant work, please use this value. 

Structural formulas are required for all organic phases. Two-dimensional structures, along with the empirical formula, must now be included with organic pattern submissions and emailed to the Grant Coordinator.

Note: Please read the Norelco Reporter Article in the grant-in-aid area  on the ICDD website regarding specimen displacement (Norelco Reporter article describing systematic and random powder diffractometer errors relevant to phase identification ). 

Processing of Grant-in-Aid Proposals 
The Grant-in-Aid Committee will hold its proposal review meetings in March, for those proposals submitted by the 31 January deadline, and in September, for those submitted by the 31 July deadline. Approved projects will become effective as of 1 April or 1 October. Proposals which miss the deadline will be returned to the proposer or, alternatively, the proposer may request that the proposal be carried over to the next deadline. 

On approval of a proposal, an Acknowledgement of Agreement for the Approved Grant, Appendix 2, is signed by the ICDD and by appropriate authorities on behalf of the recipient. In addition, a Publishing Agreement is to be signed by the recipient (Appendix 2).

Grant payments will now be distributed during the project year, starting with 2006/2007 Cycle I, as follows:

For grants under $5,000, payments will be made semi-annually:

The first payment (50% of grant amount) will be issued when the signed agreements are received at the ICDD headquarters. The second, or final, payment (50% of grant amount) will be paid when the grant is completed, but not sooner than the fourth quarter of the grant.

For grants over $5,000, payments will be made on a quarterly basis:

Funds will be distributed in four equal payments during the project year, at the beginning of each of the four quarters of the project year, with the first quarter being paid when the signed agreements are received at the ICDD headquarters.

Grant recipients will have web-based access to the list of compounds in the ICDD master database—list includes published patterns and patterns still in the editorial process. When need is demonstrated, select PDF products and related information may be purchased, at a discount of 50 percent, for use as administrative tools by grant recipients. These products are intended for sole use of the grant recipient; unauthorized distribution or misuse of PDF products is in direct violation of the ICDD policy and copyright, and may result in the termination of a grant-in-aid. 

All proposals for grants should be submitted via the ICDD website:
(http://www.icdd.com/grants/).


Schedules

The ICDD Grant-in-Aid Program observes two independent cycles. The schedule for each cycle is listed below.

Schedules
The ICDD Grant-in-Aid Program observes two independent cycles. The schedule for
each cycle is listed below.

Cycle I

31 January  Proposal due
March  Grant-in-Aid Committee meets to review proposals
1 April  Approved grants begin
30 September  Midterm report due
31 January  Renewal proposal and progress report due
31 March  Final report due

 

Cycle II

31 July Proposal due
September  Grant-in-Aid Committee meets to review proposals
1 October Approved grants begin
31 March Midterm report due
31 July Renewal proposal and progress report due
30 September Final report due