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ExPetDB (LEPR/traceDs) template

The purpose of the template is to provide the community of phase equilibria and trace element partitioning experimentalists some structure for the data we produce. Those of you who have submitted analytical data to the EarthChem Library (e.g. for inclusion in PetDB) or the AstroRep / Astromaterials Data Archive will note that it bears a strong resemblance to their submission templates. That is not an accident. We have also tried to include metadata from the older LEPR (Library of Experimental Phase Relations) templates, though we are presented with a number of unique problems when dealing with experiments on the partitioning of trace elements. As we look forward, we are attempting to build a structure that will allow a wide range of data types to be included.

As you work on the transcription of the data, remember that it is most important that we have as many experiments included in the database as possible. The database is designed for the inclusion of details on the temperature trajectory, multiple determinations of the same element by different techniques (e.g. Ti by EMPA and ICPMS) and for the inclusion of multiple analyses of the same phase from the same experiment (as opposed to use of an average of multiple analyses). However, if you find that you do not have all of the details listed in the template, it is still important that you include as much of the information as possible.

Detailed videos on how to fill out the template will be posted soon. The basic structure of this spreadsheet mirrors the structure of the data. A quick walkthrough of the different tabs is included here. More information can be found in column headers in the template and in the vocabulary lists to the right (also linked in the template).

1 Data Source

This is where you place the full reference for the publication that describes the details of the experiments. No data resource can include everything that you published regarding any set of experiments. In addition, this information will be downloaded with the data when individuals use the database, and will allow them to accurately cite your papers when they write their manuscript.

2 Experiments

This tab includes the basic experimental conditions and links to other tabs with more details.

• Ideally the Experiment name (Column A) will be based on the name given in the paper but it can be modified to ensure it is unique. This name will be used to tie the experimental phase compositions together in the database. Avoid special characters if possible and try to replace spaces with underscores.
• The Starting Material names (Column B) also need to be unique, one for each different mix, but multiple experiments can be linked to the same starting material. Those details will be filled in on the next tab.
• The IGSN (Column C) is optional. We hope that in the future experimental charges can be registered with SESAR directly from the ExPetDB upload, but for now they would need to be registered via the MySESAR application at geosamples.org.
• There should be a unique Device code (Column G) for each combination of device type (e.g. piston cylinder), instrument and laboratory. The experimental device details will be entered on tab 5. If all the experiments were conducted on the same instrument, only one code is needed but you will still need to include that code on tab 5 (Column A).

3 Bulk (Starting Materials)

This tab is for the a description of the starting materials, one row per unique name, and the bulk composition if available. Usually compositional information for the starting material will include the major elements as well as the trace elements. Alternatively mixtures of minerals can be input in a similar way to how the modes of the Run Products can be reported (see the next tab). Each element should have a code for the method of analysis and units (e.g. wt % or ppm).  Information on the analytical method and standard used for each element will be added, if known, will be entered on tabs 8 and 9 respectively.

4 Bulk (Run Products)

This tab should have one row per experiment and include a list of the run products using abbreviations from the Phases in LEPR & traceDs list linked on the right. Optionally, the modes may be included with Phase abbreviations (e.g. "cpx") in the place of parameters (e.g. "SiO2") in Row 2. Or if the bulk run product was analyzed (e.g. to assess Fe loss) then the composition can be entered here.

5 Primary Device Metadata

This tab contains information for each experimental set up, whereas the next tab contains runtime details for each experiment or groups of experiments. There should be one row for each combination of instrument, laboratory and cell configuration / materials. Temperature and Pressure uncertainties can be entered here or on tab 6, as appropriate.

6 Device-specific Metadata

This tab contains runtime details for each experiment or groups of experiments, including temperature or pressure evolution. The idea is to minimize unnecessary duplication of metadata, so enter just enough information to distinguish different groups of experiments. For example:

• If all experiments are raised to a particular temperature T1 initially but a variety of experimental run temperatures are used then input T1 in Column D and leave Column G blank (T2 will be entered per experiment on tab 2, Column I instead).
• Another example might be piston cylinder experiments where the pressure is held, say, 0.2 GPa above the final target pressure for each experiment during heating (the so-called 'hot' piston-out technique); in this case, enter 0.2 GPa for the pressure delta in Column I and leave Columns J and K blank (run pressures will be listed on tab 2 Column J).
• Sometimes, especially for trace element partitioning studies, it may be easiest to list the full temperature evolution for each experiment. In this case, make sure that the Experiment Names and Run Temperatures (T2) match those on tab 2.

7 Data

This tab contains the analyzed compositions for coexisting phases in the experimental run products, either as averages or individual analyses, with names taken from the Phases in LEPR & traceDs list (e.g. "Clinopyroxene"). As noted above, the structure allows for the inclusion of all the individual analyses collected for a specific phase. Therefore, the database may include 5 analyses of the glass, 10 of the clinopyroxene, 6 for olivine for the same experiment - all with the same experiment name. For those of you who are using this sheet as a template for current experiments or for supplements to submitted manuscripts, we strongly encourage you to publish all of your analyses - not just averages. As there is only one column for the number of replicates for each analysis you may need to enter analyses by different methods on different rows. Ultimately we will add detailed spatial information, including images, on each analysis. However, the existing data do not have that level of detail.

8 Primary Method Metadata

This tab contains information for each analytical set up, whereas the next tab contains details such as standards for individual parameters. There should be one row for each combination of instrument, laboratory and, where appropriate, method for a group of parameters. For example mineral compositions for most oxides could be measured by microprobe, with a broader beam for Na only, and volatiles calculated by difference. This could be recorded with three rows in tab 8 with three unique codes in Column A that match codes in Row 3 of tab 7 (or tab 3 or 4).

9 Method-specific Metadata

This tab contains analytical details, such as standards and detection limits, for each method in tab 8 and each measured parameter. As with tab 6, the idea is to avoid unnecessary duplication of metadata so operational settings can be entered on tab 8 or 9, whichever is simplest. This tab and the previous one closely resemble the Analytical Method Templates on the EarthChem Library submission so see the Getting Started with ECL Templates link for more information. It is worth listing the methods and parameters in Columns A and B of this tab, even if columns C onwards are empty, as the validation script will cross check that all parameters have defined methods. Note: please use the vocabularies listed here, rather than the general EarthChem ones. They will be merged eventually.