The initial version of the Data Management Plan (DMP) will be updated as
required during the course of the project.

#  RESEARCH DATA COLLECTION AND PROCESSING

##  Types of data produced

Fundamentally, four types of data will be generated within the QuIET project:

  1. Data related to the chemical synthesis and initial characterization of molecules and molecular assemblies that are predicted to present quantum interference (QI) effects leading to high thermopower (associated to WP1). This basically includes the synthetic protocols describing precisely the procedures and reactions followed for obtaining new compounds as well as the analytical data that characterize the new compounds, proof its identity and document its purity (usually mass spectrometry, elemental analysis, NMR, UV-VIS spectroscopy, IR-spectroscopy, x-ray solid structure analysis, etc.). 

  

  2. Data related to the thorough electrical and thermoelectric characterization of the molecules and molecular assemblies synthetized in 1 (associated mainly to WP2). This includes additional analytical and experimental data (e.g. numerical data, tables, signals, images, graphs, spectra, etc.) generated using sophisticated techniques such as STM, AFM, MCBJ, etc. that document and describe the compound physico-chemical properties and performance. 

  

  3. Theoretical and modelling data files related to the structure and electron and phonon contributions to the thermoelectric performance of molecules and molecular assemblies (associated mainly to WP3). 

  

  4. Data related to the performance and manufacturability of optimized device configurations (associated mainly to WP4). This includes documentation on process flow and various characterization data on prototype devices. 

  

  

##  Data collection

The data of how a compound is synthesized and the details of each conductance,
thermopower and thermal conductance measurements are initially collected in
laboratory notebooks which clearly document the design of experiments, the
step-by-step procedures followed, materials, equipment and methodology used as
well as the results and conclusions obtained. Laboratory notebooks are
reasonably organized handwritten personal drafts with sequentially marked
pages where drawings, calculations, text, plots, images or even different
ideas and the reasons for choices amongst alternatives are collated in
chronological order. Each entry is marked with the date and is sufficiently
detailed to allow other researchers to reproduce what was performed at any
later date.

In the synthesis of novel molecules, in many cases, a particular step of a
reaction sequence is repeated numerous times while the reaction conditions are
gently altered in order to optimize the outcome of the reaction. Once a
successful procedure is found, it is repeated several times in order to check
for reproducibility. After the reaction turns out to be reliable and
reproducible, the documentation in the lab notebook serves as draft for
writing a synthetic protocol. The analytical data identifying and describing a
new compound are obtained from the corresponding analytical tool (NMR-
spectrometer, mass spectrometer, elemental composition analyser, UV-VIS
spectrometer, IR-spectrometer, etc.). The raw data are usually FIDs, which are
transformed into a plot of the recorded spectrum. From the plot of the
spectrum the listed analytical data are extracted and examined.

Similarly, the determination of the conductance and thermopower of a molecular
junction requires, in addition to a proper deposition of the molecules on the
electrodes, a large number of repeated measurements are necessary to ensure
reproducibility. Protocols used in data analysis are described in detail in
the laboratory notebooks.

Standard protocols for equipment use are typically optimised and followed by
users to ensure that data and results obtained are reliable and consistent. In
addition, project staff is adequately trained in the techniques they operate
to ensure they generate **high quality and standardized data** , which is a
prerequisite for meaningful use and re-use of data.

The data generated and the methods used will be scrutinised in weekly lab
meetings to ensure procedures have been carried out correctly, that
appropriate controls have been applied, that all information is suitably
recorded and that therefore there can be a high level of confidence in the
data generated. Quality assurance will further be strengthened through the
discussions held at the QuIET consortium meetings.

##  Data processing

The different types of data obtained will be processed using the following
standard software:

  * Text: ASCII, Word, PDF; 

  

  * Numerical: ASCII, STATA, Excel, Origin, Matlab; 

  

  * Multimedia: ppt, jpeg, tiff, mpeg, mcad, Quicktime, PaintShop; 

  

  * Models: 2PACD; 

  

  * Software: Gaussian 09, Dalton, GaussView 5.0, MathCad, Mathematica, Matlab, Python; 

  

  * Domain-specific: CIF (for crystallography files); Instrument-specific: Labview Data Format 

  

#  RESEARCH DATA STORAGE AND PRESERVATION

##  Data organization and labelling

All datasets generated during the project will be suitably and systematically
organised in a database. A directory structure of folders and subfolders will
be created for each series of experiments performed to allow any project team
member to easily find and track files. Within each directory, we will store
all relevant information and details related to an experiment (i.e. metadata),
such as:

  1. Chemical data and procedures followed. These will be linked with the lab notebook number and page number where details of the experiment are recorded (likewise, file names/locations of analytical readings will also be recorded in lab notebooks to allow electronic records to be easily linked to the raw data); 

  

  2. A PowerPoint report with details of all the analysis performed for each experiment and main results obtained, including on which instrument, which student(s) were in control of the experiment, exact dates, and directories on computers where the raw data is stored to allow the corresponding raw data records to be easily found; 

  

  3. Published references related to the experiment. 

  

  

Files and folders will have an appropriately descriptive title/name. As QuIET
is a large project involving large research institutions and well-established
teams which already have advanced data-policies, workflows and naming
conventions established, it is not reasonable to apply a one-model-fits-all
approach. Therefore, all partners have come to an agreement to use a set of
essential minimum information (Including project, WP, date, institution,
experiment description) which shall ensure cross platform coherence.

The final datasets decided to be deposited in the chosen data repository (see
details in section 4) will also be accompanied by a README file listing the
contents of the files and outlining the structure and file-naming convention
used for potential users to easily understand the database itself.

In such way, we will ensure a high quality, standardized and traceable
workflow throughout the data generation process complying with the Findable
and Interoperable principles of the EC for data management  1  . For
Accessibility, Use and Re-use, please refer to section 4 of this document.

##  Data storage and security

All electronic data generated during research activities (e.g. Data recorded
by a particular spectrometer or analytical tool) are stored on the equipment
itself and/or in secure central servers which can usually exclusively be
accessed by the person/group that has recorded the data or relevant
collaborators (password protected limited access).

Data in lab notebooks will also be recorded in electronic form and backed up
regularly to secure against loss or damage of the notebook.

All QuIET partners have servers with high security standards enabling data to
be stored safely. Maintenance of datasets stored in partners’ servers will be
carried out according to each of the partner’s institutions’ backup policy. In
addition to that, data is stored and backed-up regularly in portable hard
drives for which each Principal Investigator (PI) is responsible.

Data will be stored indefinitely, provided that storage space is available to
the PI. The amount of data produced is manageable and affordable, as the cost
of memory dropped steadily in the past few years. In case of space
restrictions, data will be eliminated after 10 years of publication.

##  Data preservation

In addition, in the cases where the consortium decides to share sets of
results/data generated by the project (see additional details on the QuIET
open access policy in section 4), the QuIET consortium has decided to transfer
these datasets to the ZENODO repository ( _www.zenodo.org_ ).

This online repository is hosted at CERN and was created through the European
Commission’s OpenAIRE project with the aim of uniting all the research results
arising from EC funded projects. It is an easy-to-use and innovative service
that enables researchers based at institutions of all sizes to share results
in a wide variety of formats across all fields of science. Namely, ZENODO
enables users to:

  * Easily share the long tail of small data sets in a wide variety of formats, including text, spreadsheets, audio, video, and images across all fields of science; 

  

  * Display and curate research results, get credited by making the research results citable, and integrate them into existing reporting lines to funding agencies like the European Commission; 

  

  * Easily access and reuse shared research results; 

  

  * Define the different licenses and access levels that will be provided for the different datasets. 

  

Furthermore, ZENODO assigns a unique Digital Object Identifier (DOI) to all
publicly available uploads, which is particularly relevant for the research
data (in the case of publications, this identifier will be assigned by the
publisher), in order to make content easily findable and uniquely citable (The
DOI can be included as part of a citation in publications, allowing the
datasets underpinning a publication to be swiftly identified and accessed).

ZENODO will also ensure secure and sustainable short- and long-term archiving
and storage of research data, as these are placed in same cloud infrastructure
as research data from CERN's Large Hadron Collider. It uses digital
preservation strategies to storage multiple online replicas and backs up data
files and metadata on a nightly basis. Items deposited in ZENODO, including
all the scientific publications, will be archived and retained for the
lifetime of the repository, which is currently the lifetime of the host
laboratory CERN (with an experimental programme now established at least for
the next 20 years).

Therefore, this repository fulfils the main requirements imposed by the EC for
data sharing, archiving and preservation of the data generated in QuIET.

#  RESEARCH DATA SHARING AND USE

As the QuIET project performs pioneering research that will be of key
importance to implementing the QI functionality in technologically-relevant
platforms, it is essential to have an effective intellectual property
management and exploitation strategy. To this aim, an _exploitation and impact
board_ , chaired by Dr. Gotsmann from IBM, has been set up to monitor and
identify the most relevant outcomes of the QuIET project and implement a
knowledge management system, which can be summarized as follows:

All experiments performed and associated data and metadata (creator, date,
subject, file names, format, brief description and relationship among them,
methodologies, workflow and analysis performed, as explained above) will be
recorded and described in internal reports containing text, calculations,
drawings, plots, and images which will be circulated among consortium members
for analysis and discussion (At present, email is used. If needed a place for
sharing on IBM box will be created). If the research findings are ground-
breaking results or innovations, the members of the consortium may decide:

  1. To **withhold from publication** **the data and/or results** **with exploitation potential** for a) internal use & further research purposes; b) patent filing (or other forms of IPR) or c) direct or indirect (through transfer or licensing) commercial exploitation. In this case, publication and disclosure of results (or parts of them) will be therefore delayed until the owner(s) deem it convenient as established in the Consortium Agreement. 

  

  2. To actively **publish, disseminate and share** the knowledge and the most relevant results/ processed data generated. These results/data will mainly be disclosed and disseminated through publication in high impact journals and/or though oral/poster presentations in relevant conferences and workshops. 

  

  

Additional interesting data which documents, supports and validates research
findings (i.e. metadata) will also be provided in the **supporting information
of the publication** . Therefore, the most important data will be publicly
available as long as the journals and/or publishing companies exist, which
ensures availability of data in the long term. These will allow
validation/replication of our research results presented in the scientific
publications and enable new discoveries with our data.

Other raw data and data from the lab notebooks will not published nor be made
publicly accessible and will remain in the group of the responsible Principal
Investigator. First, because raw and lab journal data are usually not in a
form that would allow to make them publicly available. Secondly because these
are part of a certain group intellectual property and it would not make sense
to document publicly the ongoing research, as different groups are permanently
competing worldwide for the best synthetic approaches and scientific concepts.
Usually an idea is only shared when at least first successful steps to its
realization are published. Therefore, the team’s approach and/or restrictions
to data sharing will be outlined in each publication and data sharing will be
analysed in a case-by-case basis.

The data that that will not be protected or exploited by consortium members
and which can be useful for the research community will be made available via
the ZENODO centralised repository, as stated above. It shall only be used for
research, training and non-profit purposes. Therefore, requesters will be
asked to explain the usage they will give to them and will be asked to sign a
dataset license agreement limiting its usage and distribution (how and on what
terms each dataset can be accessed will also be indicated in the project data
repository).

Where data or resources are provided to an external user, it will be
stipulated that the external user, prior to publishing any work using the
data/resources from any of the QuIET members, must consult the IP owner(s) to
determine whether it would be justified for the applicable PI and project team
members to be included as authors on that publication.

#  OPEN ACESS TO PUBLICATIONS

In the case of peer-reviewed publications, beneficiaries must also ensure open
access (free of charge online access) for any user. There are two ways
considered by the EC to comply with this requirement: Publishing directly in
open access mode (‘gold open access’) or self-archiving a machine-readable
electronic copy of the published article or the final peer-reviewed manuscript
accepted for publication in an online repository (‘green open access’)  2  .

The QuIET consortium will give priority to publish results in high “impact
factor” journals and will then decide on the modality of open access to be
provided depending on the conditions from the editor. We will use the
Sherpa/Romeo tool ( _http://www.sherpa.ac.uk/romeo/index.php_ ;
_http://www.sherpa.ac.uk/romeoinfo.html_ ) to verify the journal’s policy on
the version of the article for which deposit is permitted (see colour code
below).

Whenever possible, the QuIET articles will be deposited in an open repository
(‘green’ OA) as soon as possible and at the latest on publication. Most
publishers allow to deposit a copy of the article in a repository, sometimes
with a period of restricted access (embargo). In Horizon 2020, the embargo
period imposed by the publisher must be shorter than 6 months (or 12 months
for social sciences and humanities). This embargo period will be therefore
taken into account by the QuIET consortium to choose the open access modality
for the fulfilment of the open access obligations established by the EC. In
other cases, gold open access will be applied and the costs of the ‘Author
processing charges’ (APCs) will be covered by the project budget.

The table below reflects the conditions of the main journals where the QuIET
publications will be sent:

For depositing scientific publications, there are several options
considered/suggested by the EC in the frame of the Horizon 2020 programme:

  * Institutional repository of the research institutions involved (e.g. _http://eprints.lancs.ac.uk_ ) 

  

  * Subject-based/thematic repository 

  

  * Centralised repository (e.g. the ZENODO) 

  

As well as for data depositing, the QuIET consortium has chosen ZENODO (
_www.zenodo.org_ ) as the central scientific publication repository.

Additionally, according to the EC recommendation, whenever possible the QuIET
consortium will retain the ownership of the copyright for their work through
the use of a ‘License to Publish’, which is a publishing agreement between
author and publisher. With this agreement, authors can retain copyright and
the right to deposit the article in an Open Access repository, while providing
the publisher with the necessary rights to publish the article.

In line also with the Grant and Consortium Agreements, a beneficiary that
intends to disseminate its results must give advance notice to the other
beneficiaries of at least 45 days, together with sufficient information on the
results it will disseminate. Any other beneficiary may object within 30 days
of receiving notification, if it can show that its legitimate interests in
relation to the results or background would be significantly harmed. In such
cases, the dissemination may not take place unless appropriate steps are taken
to safeguard these legitimate interests. Moreover, all publications and
associated metadata will acknoeldge the project EU funding including the
following text:

_“This project has received funding from the European Union’s Horizon 2020
research and innovation programme under grant agreement No 767187”._

#  OTHER DATA AND OUTCOMES GENERATED BY THE PROJECT

This section describes the QuIET strategy and practices regarding the
provision of Open Access to dissemination and communication materials (e.g.
website, social media, flyers, brochures, videos, public presentations,
newsletters, press releases, tutorials, and other audio-visual material) and
public deliverables produced. All these items will be available at the QuIET
project public website as well as at the ZENODO repository. The CORDIS website
will also host all public deliverables of the project as submitted to the
European Commission: _https://cordis.europa.eu/project/rcn/211921_en.html_

All other deliverables, marked as confidential in the Grant Agreement, will
only be accessible for the members of the consortium and the European
Commission services. The Project Coordinator will store a copy of them.

QuIET does not handle personal data and therefore it does not pose ethical
issues.

#  RESPONSIBILITIES FOR THE IMPLEMENTATION OF THE DMP

Each consortium partner must respect the policies set out in this data
management plan (DMP). Each member will be responsible for data and metadata
generation and validation, for data security and quality assurance, for the
archiving, storage and backup of the data produced in their respective host
institutions as well as for sharing it with the rest of the consortium
members. WP and task leaders, supported by the Project Coordinator will be
responsible for checking the quality of these data.

The coordinator is responsible for supervising the proper implementing the DMP
and will be able to advise on best practice in data management and security.
The coordinator will be responsible for collecting all the public data and
uploading it in the public website and in ZENODO.

#  FINAL REMARKS

This deliverable reflects the current state of the discussions, plans and
ambitions of the QuIET partners with regards to the available and expected
research data and will be updated as work progresses.

The QuIET consortium will continuously work on selected aspects of all FAIR
principles aiming at improving the Findability, Accessibility,
Interoperability and Reusability of the data generated within the project1.
The outcomes of this work shall be presented the forthcoming versions of the
DMP.

The data management strategy presented in this deliverable is closely related
to the QuIET project dissemination and exploitation strategy, which will be
developed and presented in detail in the Dissemination and Exploitation Plan
(Deliverables 5.4, 5.6 and 5.12 to be prepared at months 12, 24 and 42
respectively).