UF1: Plan, Create, and Record Experiment and Analysis
Straight forward synthesis where experimenter performs the analysis
| Step | What the user sees | What the user does | What the system does | What metadata is created / used |
| 1 | Log-in screen | Log-in | Displays log-in screen Authenticates user |
Assume user profile information exists on system. E.g., User’s name, user institution, user group, supervisor/manager, institution address, email address, phone number, location etc. |
| 2 | List of projects | Select Project | Displays list of projects user has been added to /joined*. * for some being able to organise notebooks by project may be useful based on our previous UX research |
Project IDs, project details such as PI, funders, grant IDs |
| 3 | List of notebooks | Select Notebook (link to search/order notebooks) | Displays a list of notebooks based on select project that user has created / is a member of | Notebook IDs Authors / other with access Status of notebook Access rights within notebook |
| 4 | View notebook | Click ‘Plan new synthesis’ | Displays notebook with Table of contents and ‘Plan new synthesis’ button Creates new plan |
List of experiments Experiment ID Experiment metadata to display in ToC – reaction scheme, status, author, date/time etc |
| 5 | View New Synthesis Plan form/wizard | Add Title for new synthesis | Displays the new synthesis plan wizard or form Saves title of new plan |
Plan ID Available Service Providers |
| 6 | View New Synthesis Plan form/wizard | Click ‘Sketch molecule’ | Displays Chemical Drawing tool with search box for chemical name | Potentially choice of available chemical drawing tool options |
| 7 | Chemical drawing tool | Enter molecule name / sketch molecule / sketch reaction scheme | If user enters a chemical name or code – search for molecule and add to the drawing tool Save (perhaps temporarily) the drawing |
Chemical names and components |
| 8 | Drawing in the chemical drawing tool | Click ‘Add constraints for search’ | Display a list of properties that the user can filter a search by | List properties and potentially valid values from ‘Chemical information Database’ to use for Search |
| 9 | List of constraints | Add constraints | Verify that values entered for constraints are valid (provide prepopulated options where appropriate) | Constraints and values |
| 10 | Search query including the drawing List of services |
Select Search Service (this might want to come before or allow the user to set a default Chemical Information Database) | Provide list of chemical information database services | Search query |
| 11 | Search query with the drawing and selected search service | Click ‘Search molecule’ | Send the search query to the Chemical Information Database | Metadata from the search service |
| 12 | List of results (table of matching products / molecules with metadata and links) |
View Results | Displays list of results from Chemical information database | Results response (Reaction Schemes, chemical names and IDs, links to Preparations, reactions, documents, physical properties, identification information etc) |
| 13 | List of results (table of matching products / molecules with metadata and links) |
Select molecule/ substance/ chemical | Displays list of reactions for the selected molecule (reaction schemes) | Reaction scheme Reaction ID Conditions Yield Reference bibliographic information, link to reference |
| 14 | List of reactions | View reaction schemes / methods | Display selected reaction scheme with preparation/condition information | Reaction scheme Reaction ID Conditions Yield Reference bibliographic information, link to reference |
| 15 | List of reactions | Select reaction to view more | ||
| 16 | List of reactions | Click link to reference | Open reference link in new window | Bibliographic info, DOI Link to reference |
| 17 | List of reactions | Select reaction scheme to use | Reaction ID | |
| 18 | List of reactions | Click ‘Create plan from Reaction’ | Extract information from Chemical Information Database and import into the ‘New Synthesis Plan’ | Reaction ID Reaction information Substance information Reference information |
| 19 | New Synthesis Plan | View experiment plan | Display the synthesis plan populated with reaction scheme, reactants, product table and methods, also safety information, and literature references from ‘chemical information source’. Also retrieve safety information about the materials indicated in the reaction and experiment steps |
Link back to imported Reaction ID Reactants, products, solvents Temperatures & other conditions, Methods, Citation (authors, journal, date, vol, issue, page, DOI) Linear structure formula, molecular weight, material ID, CAS registry number, Spectra data Safety information |
| 20 | Experiment plan | Make modifications | Save modifications the user might make. Update safety information and metadata if appropriate |
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| 21 | Safety information | View safety information | Display populated safety information | Include safety officer contact info? What else? |
| 22 | Safety information | Add additional information | Save updated safety information | Disposal information? What else might we add? |
| 23 | Safety information | View Experiment Plan | Display the plan | |
| 24 | Experiment plan | Review/Seek approval for plan including safety information Click ‘Request Review’ |
Save plan Set plan status to review Enable user to choose reviewer or have a reviewer set as a default based on project/supervisor? Send message to reviewer with link to plan (separate flow required for reviewer process) |
Reviewer Date/time Link to experiment plan Plan status |
| 25 | Notification | Receive ‘Plan Approved’ notification | Update Plan status to approved Send notification Lock plan |
Plan ID Reviewer ID Date/time Plan status Link to experiment plan |
| 26 | Experiment plan | Click ‘Start experiment’ | Create a new experiment record Populate experiment with metadata from plan Display the new record template |
Experiment ID |
| 27 | Synthesis experiment record template with process | Record updated material quantities | Save changes to materials Recalculate |
Metadata from plan |
| 28 | Synthesis experiment record template with process | View and follow methods | Display the process | |
| 29 | Synthesis experiment record template | Record process and changes to the process | Save notes entered by user | Potential to link to vocabulary of materials, instruments, actions, conditions and automatically detect elements of what the user is entering and create metadata from it, for example to capture temperatures |
| 30 | Synthesis experiment record template | Add sketch (optional) | Display drawing tool | Sketch ID |
| 31 | Drawing tool | Draw / Save sketch | Save sketch, Return to Synthesis experiment record template | Sketch ID Sketch creator Date/time |
| 32 | Synthesis experiment record template | Add image / video | Display File selector Add image into Notebook Display image viewer |
EXIF metadata Date/time added Other image/video metadata |
| 33 | Image viewer | Annotate image / video | Display annotation tool | |
| 34 | Image viewer / Annotation tool | Save Annotation | Save annotation | Annotation text |
| 35 | Synthesis experiment record template | Record observations | Save observations | (As 29) |
| 36 | Synthesis experiment record template | Add properties to describe product | Prompt the user to record specific properties | Manually added properties (if required) |
| 37 | Synthesis experiment record template | Assign (or autogenerate) Product Sample ID | Save sample ID | Sample ID / {Product ID Chemical information |
| 38 | Synthesis experiment record template | Add Data / dataset | Display file selector | |
| 39 | File selector | Choose Data | Save data to notebook Display appropriate viewer for added data |
DataID Metadata associated with the data, for example, there may be embedded instrument settings, software version information etc |
| 40 | Synthesis experiment record template | Add TLC plate photo | Display file selector | |
| 41 | File selector | View TLC plate | Save TLC plate to notebook, Open image viewer | DataID |
| 42 | Synthesis experiment record template | Add interpretation | Save interpretation information the user adds | |
| 43 | Synthesis experiment record template | Add IR Spectroscopy file | Display file selector | |
| 44 | File selector | View IR Spectroscopy | Save IR Spectroscopy to notebook | Extract metadata from IR Spectroscopy SpectraID |
| 45 | Spectra Viewer | Compare with reference spectra | Display Spectra and appropriate numerical data together with reference spectra from Plan reference (if available) Else display the imported spectra |
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| 46 | Synthesis experiment record template | Add interpretation | Save interpretation information the user adds | |
| 47 | Synthesis experiment record template | Add NMR file | Display file selector | |
| 48 | File selector | View NMR file | Save NMR file to notebook | Extract metadata from NMR file SpectraID |
| 49 | Spectra Viewer | Compare with reference spectra | Display Spectra and appropriate numerical data together with reference spectra from Plan reference (if available) Else display the imported spectra |
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| 50 | Synthesis experiment record template | Add Interpretation | Save interpretation information the user adds | |
| 51 | Synthesis experiment record template | Complete experiment | Set experiment status to complete | Experiment status |
UF1
UF2: Analysis as a Service
Synthesis where researcher sends out sample for analysis and characterization. Skips steps 1-36 from UF1, so we start from Assign/Generate Sample ID (37)
| What the user sees | What the user does | What the system does | What metadata is created/used | |
| 1 | Synthesis experiment record template | Assign (or autogenerate) Product Sample ID | Save sample ID | Sample ID / {Product ID Chemical information |
| 2 | Synthesis experiment record template | Click ‘New Analysis Request’ | Display New Analysis Request | Analysis Request ID |
| 3 | New Analysis Request | Click ‘Select Sample’ | Display list of Samples associated with current experiment | Sample IDs |
| 4 | List of Samples (if more than one are present) | Select Sample | Associate sampleID with request Display New Analysis Request populated with metadata from experiment and plan relating to the selected sample |
Metadata from experiment and plan describing the Sample, including safety information |
| 5 | Populated Request form | View request form | ||
| 6 | Populated Request form | Click ‘Analysis type’ | Display list of analysis types available | Analysis type X-ray crystallography NMR, IR, M-S, UV/VIS, Raman, ESR, NQR, Rotational, Luminescence, Fluorescence, Phosporescence Spectroscopy What else? Options: use API to fill out online form or print out a form retrieved from a website at most basic level – might want to print out a form to accompany the sample |
| 7 | List of Analysis Types | Select Analysis type | Populate the request form with fields required by the analysis provider from experiment record/plan and the service provider | Metadata associated with the service provider and their requirements such as address for samples and details of handling requirements, queries for analysis |
| 8 | Populated Request form | Select Full structure analysis or Data collection only (if appropriate) | Save user selection | Full structure or data collection only |
| 9 | Populated Request form | Add temperature for data collection | Save entered data | Temperature for data collection |
| 10 | Populated Request form | Add comments for the analyst | Save comments for analyst | |
| 11 | Populated Request form | Submit Analysis Request (if online) Print Analysis Request (if online) Possibly both |
Send request to Analysis Service Provider if online Print Analysis Request form |
(Sample Metadata Input for X-ray crystallography) · Owner · Address · Project Number · Project Title · Analysis Type · Full Structure Analysis / Data Collection Only · Collection temperature · Expected Empirical formula · Expected Structural formula · Preparative scheme, including all solvents used · Sensitive to (air/water/light/Solvent loss) · Crystallographic data (if known) · Additional Comments · E-signature Date requested Sample ID Request ID Analysis Request Status |
| 12 | Analysis Request | Receive Analysis Request Confirmation if online | Display confirmation Display Analysis Request ID Prompt User to Print Barcode / Label |
Analysis Request Status Analysis Request ID Date/time |
| 13 | Notification | Print barcode / label | Display Barcode / Label Designer | Barcode Metadata from Analysis Request form |
| 14 | Barcode / Label Designer | Approve and print (modify if required) | Send label for printing | Barcode Metadata from Analysis Request form |
| 15 | Label | Attach to sample and send to analysis center | ||
| 16 | Analysis Request / DRN General | Receive ‘Sample received and scheduled’ notification | Analysis Service provider sends notification Update status of Analysis request Display notification to user with timestamp |
SampleID Timestamp Analysis Service metadata |
| 17 | Analysis Request | View Process Request / Schedule | Display updated analysis request | |
| 18 | Analysis Request / DRN General | Receive ‘Preparing sample notification’ | Analysis Service provider sends notification Update status of Analysis request Display notification to user with timestamp |
SampleID Timestamp |
| 19 | Analysis Request / DRN General | Receive ‘Running sample’ notification | Analysis Service provider sends notification Update status of Analysis request Display notification to user with timestamp |
SampleID Timestamp Analysis Service metadata Operator Sample Status |
| 20 | Analysis Request / DRN General | Receive ‘Data collection completed’ notification | Analysis Service provider sends notification Update status of Analysis request Display notification to user with timestamp |
SampleID Timestamp Analysis Service metadata Operator Sample Status |
| 21 | Analysis Request / DRN General | Receive ‘Post-processing complete’ notification | Update status of Analysis request Display notification to user with timestamp Save data files to experiment record |
As above with: Date/time Link to data files Experiment record metadata DataID for each file |
| 22 | Analysis Request / DRN General | View Post-processing results | Display data files in appropriate viewer | Data Collection data files eg Images, HKL file |
| 23 | Data file viewers | Receive ‘Calculating structure’ notification | Update status of Analysis request Display notification to user with timestamp |
Date/time Operator |
| 24 | Analysis Request / DRN General | Receive ‘Structure Calculation Complete’ notification | Update status of Analysis request Display notification to user with timestamp Save Data Collection Report to experiment record Display Data Collection Report in appropriate viewer |
Date/time Link to Data Collection report Experiment record metadata DataID Data Collection Report |
| 25 | Data Collection Report Viewer | View ‘Data Collection Report’ | Link to Process request Unit cell Summary Experimental Conditions Scans Deleted Observations Final Data Set Sadab Results Runs Metadata:
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| 26 | Synthesis experiment record template | Add Interpretation | Save interpretation information the user adds | |
| 27 | Synthesis experiment record template | Complete experiment | Set experiment status to complete | Experiment status |
UF3: Publish Experiment
This picks up from the ‘Complete Experiment Step’ in UF1 & UF2. Now we have completed the experiment we want to publish our experiment to a Journal or a database.
| What the user sees | What the user does | What the system does | What metadata is created/used | |
| 1 | ToC or List of Experiments | Select Experiment | Displays list of experiments Loads selected experiment Displays experiment record |
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| 2 | Experiment record | View Experiment | Populated with all the experiment record database, data files, plan information etc Experiment status |
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| 3 | Experiment record | Click ‘Share experiment’ | Display Share experiment options | Share experiment options – Share with person – Export experiment as … – Share to repository/database Publish to journal |
| 4 | Share experiment options | Click ‘ Publish to Journal’ / ‘Publish to Database’ (eg Synthetic Pages) | Display Journal / Database options | List of available Journals List of available databases |
| 5 | Publisher / Database options | Select Journal / Database | Display Submission form populated with metadata from the experiment based on publisher requirements Populate with bibliographic information about current user |
Experiment metadata Publisher metadata Bibliographic info taken from personal profile & experiment record Molecule/Material info taken from experiment plan and experiment record |
| 6 | Experiment submission | View experiment submission | ||
| 7 | Experiment submission | Add other authors | Display list of other users in the project, in the notebook | Users and profile information |
| 8 | List of authors | Select from list / search for user | Update submission with author names | Author and institutional metadata |
| 9 | Experiment submission | Add Keywords | Update submission with keywords Add keywords to experiment record Prompt user for correct spellings, appropriate suggestions |
Keywords Vocabulary for keywords Project standard keywords? |
| 10 | Experiment submission | Add Author’s comments | Update submission with comments | Possibly vocabulary for standard phrases? |
| 11 | Experiment submission | Review submission | ||
| 12 | Experiment submission | Add additional metadata or information required by the publisher | Update submission with new information | Additional metadata |
| 13 | Experiment submission | Click ‘Publish experiment’ | Submit submission manuscript through API/online Set status of submission |
Submission ID Date/time Publisher contact metadata Submission status Submitter ID |
| 14 | Experiment submission / DRN General | Receive Submission Confirmed notification | Update status of Submission Display notification to user with timestamp |
Date/time Submission status |
| 15 | Experiment submission | View submission | ||
| 16 | Experiment submission / DRN General | Receive Comment on Submission notification | Update status of Submission Display notification to user with timestamp |
Commenter metadata Submission status Date/time |
| 17 | Experiment submission | Edit submission & resubmit | Save updates Update status of Submission Submit updated submission |
Date/time Submitter ID |
| 18 | Experiment submission / DRN General | Receive ‘Submission Approved’ notification | Update status of Submission Display notification to user with timestamp |
Date/time Submission status Link to published article DOI |
| 19 | Notification link | View approved article | Display article in appropriate viewer / take user to website | |
| 20 | Experiment record | Share article / data deposition/ experiment on social media / create news / create blog post etc. | Display list of social media options Prompt users to add short description to go with post / link Share to social media |
Link DOI Citation Author name Experiment information Social media account options |