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  1. Navigate to ispyb.diamond.ac.uk

  2. Log in with your federal ID and password

  3. Click Proposals in the top left corner, and select the proposal and then the visit that you wish to register samples against

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  4. Your selected proposal appears next to the Proposals button. Hover over your proposal, and select Phases from the dropdown menu which appears

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  5. A table of the samples you created in the UAS will be displayed. Select the UAS sample to which you wish to link your sample/s

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  6. Click the “+ New Simple Sample” button

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Info

Only validated samples with acronyms will appear in this table, and samples can take up to three hours to be propagated from the UAS

A note on capillaries

Capillary choice will vary from experiment to experiment, more information on each capillary type can be found here. If you are unsure, please email your local contact.

When creating samples, you will be presented with a dropdown menu labelled “Capillary“. It will be pre-populated with templates for the various standard capillaries we use on I15-1.

Once you have created a sample, you will see a specific, named capillary in this list; in addition to the templates. The specific capillary will be selected by default the next time you return to the form: you should use this capillary for every subsequent sample which is to be mounted in the same type of capillary. You should only deselect this capillary should you want to add samples in a different type of capillary.

Uploading a Single Sample

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  1. Log in following the instructions above, and click the + New Simple Sample button

  2. The acronym is automatically populated with that of the UAS sample you’re linking to. Make sure to change this to be unique

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  3. Fill in the boxes with your sample information. Full descriptions of each field can be found below.

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  4. You have the option here to select the data collection time in seconds. We recommend leaving this value at 600

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  5. To correctly link samples to the capillary/container backgrounds that will be collected, you need to declare the capillary type:

    1. To register that you intend to collect a new background collection for this (and potentially other) samples, select the relevant capillary type from the list (these will be a name only with no number)

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    2. To reuse an existing background collection, select this from the list instead (these will start with a number)

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    3. If your sample is to be collected without a container, or if you’d like to use a non-standard container, please speak to your local contact

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  6. Click Add sample.

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Info

We recommend reusing empty capillary data collections as much as possible! If all your samples will be packed into the same capillary type, then you should register one background data collection and reuse it for every other sample

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Note

All samples in the csv file will be linked to the same UAS sample (with the associated risk assessment), so you may need multiple csv files to upload all your samples

Step 1: Formatting the Data

The first step is to format the data correctly. Your csv file should have a header row as below, and then one sample per line. You can make a csv file directly from Excel by changing the file format in the “Save As…” dialogue, or you can download a template file.

Code Block
Acronym,Composition,Density,Packing Fraction,Comments
Sample 23221,Fe3F3O(C6H3(CO2)2)3(H2O)12,1.232,0.55,As synthesised
Sample 23222,Fe3F3O(C6H3(CO2)2)3(H2O)12,1.204,0.51,Heated to 450 K and quenched
Sample 23223,Fe3F3O(C6H3(CO2)2)3(H2O)12,1.323,0.60,Heated to 450 K and slow cooled

  • Acronym is a string that describes the name of your sample, it should not contain any commas, and must be unique

  • Composition is the chemical composition of your sample. You may use parentheses, but not square brackets of curly braces. You should avoid using the “dot” convention for water of crystallisation

  • Density is the crystallographic density of your sample, i.e. how dense a single crystal or purely solid lump of your sample would be, in grams per cubic centimetre (g cm-3)

  • Packing Fraction is a measure of how densely packed your sample is into the capillary, relative to if it were a liquid and you poured it in. Most powders pack with a packing fraction of ~0.6, i.e. 60% of the capillary is sample and 40% is air. If you have a liquid, your packing fraction will likely be 1. If you have a very “fluffy” powder, it will likely be less that 0.6

  • Comments is an optional field where you can type a more verbose description of your sample. You may not include commas in your comment

Step 2: Upload the file

  1. Log in following the instructions above, and click the + New Simple Sample button.

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  2. Select the file to be added using the Select File button. The contents of the file will be inspected, and any errors will be pointed out. If the file is good, File OK will appear.

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  3. You have the option here to select the data collection time in seconds. We recommend leaving this value at 600.

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  4. To correctly link samples to the capillary/container backgrounds that will be collected, you need to declare the capillary type:

    1. To register that you intend to collect a new background collection for these (and potentially other) samples, select the relevant capillary type from the list (a new background will be created against the first sample in the file)

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    2. To reuse an existing background collection, select this from the list instead

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    3. If your sample is to be collected without a container, or if you’d like to use a non-standard container, please speak to your local contact

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  5. Click Add sample.

Irrespective of which of these methods you use to upload your sample information, you will have created a number of “Instances” - you can check these out by selecting Instances from the drop down menu.

Capillaries

Once you’ve created your sample instances, you local contact can extract from the database how many capillaries you will need and where to send them. You therefore must also follow these steps to associate a postal address with the session to enable the capillaries to be dispatched.

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titleHow to add a postal address to the session

Step 1: Create a Lab Contact

If you have created the correct lab contact previously, you can skip this step and go straight to associating a contact with the session, see below.

  1. From the dropdown menu, select “Lab Contacts”

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  2. Click the “Add Home Lab Contact” Button

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  3. Fill in everything up to the Dewar Return Details section, and click the add contact button when you are finished. The address that will be used on the shipping label will be as follows:

Contact Name
Laboratory Name
Street Address line 1
Street Address line 2
Street Address line 3
Laboratory City
Laboratory Postcode
Laboratory Country

Step 2: Associate Contact with Session

Now you’re created a lab contact, you need to associate that contact with the samples you just created.

  1. Navigate to the “Shipments” section under the dropdown menu

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  2. You should see a shipment called cy12345-0_Shipment1 where cy12345 is your proposal code. Click this shipment to edit the details

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  3. Click to edit the Outgoing Lab Contact, and select the relevant lab contact to whom the capillaries should be posted. If there are no contacts in this list, you will need to create one following the instructions above.

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