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69c4b64
chore: update packages
jliermann Apr 29, 2026
b3e49ce
chore: remove deprecated pages
jliermann Apr 29, 2026
022f68e
chore: preliminary refactoring
jliermann Apr 29, 2026
f7ed7cd
chore: enhance guidance on data formats and add common pitfalls
jliermann Apr 29, 2026
ba654fd
chore: move table below
jliermann Apr 29, 2026
23867f4
chore: update data formats documentation with links
jliermann Apr 29, 2026
c135702
chore: remove under-construction articles for InChI and CAS Registry …
jliermann Apr 29, 2026
d548bb7
fix: links
jliermann Apr 29, 2026
09a6949
fix: links
jliermann Apr 29, 2026
da238aa
fix: links
jliermann Apr 29, 2026
4494b32
remove external resources since below we only link to KB
nap84 Jun 17, 2026
48173bf
polish text
nap84 Jun 17, 2026
79cef18
Merge pull request #516 from NFDI4Chem/parks-edits-smartlab
jliermann Jun 17, 2026
9ba335c
Merge pull request #515 from NFDI4Chem/parks-edits-dataguide
jliermann Jun 17, 2026
50fcc01
Merge remote-tracking branch 'upstream/localisation'
jliermann Jun 17, 2026
91344e9
Merge pull request #517 from jliermann/main
jliermann Jun 17, 2026
9c78287
chore: update docusaurus and related dependencies to latest versions
jliermann Jun 17, 2026
8e0b914
chore: upgrade actions/setup-node to v6
jliermann Jun 17, 2026
e98fa50
chore: upgrade actions/checkout and actions/setup-node to latest vers…
jliermann Jun 17, 2026
d9e36a5
Merge branch 'main' into localisation
jliermann Jun 17, 2026
bd121be
fix: correct link
jliermann Jun 17, 2026
78bdca5
fix: formatting of links is discouraged
jliermann Jun 17, 2026
69e78e8
Merge pull request #518 from jliermann/main
jliermann Jun 17, 2026
a7e5e17
Potential fix for pull request finding
jliermann Jun 18, 2026
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Potential fix for pull request finding
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Potential fix for pull request finding
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Potential fix for pull request finding
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Potential fix for pull request finding
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Potential fix for pull request finding
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Potential fix for pull request finding
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2 changes: 1 addition & 1 deletion docs/00_intro/10_fair.mdx
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Expand Up @@ -130,7 +130,7 @@ In simple terms: metadata include any relevant history. If the dataset is relate

#### R1.3. (meta)data meet domain-relevant community standards {#r1_3}

As research data management and, as such, [data publishing](/docs/data_publishing) becomes more and more prevalent across research areas, [best practices](/docs/best_practice) in the individual communities will arise. This should encompass metadata templates for proper documentation of datasets, how the data should be [organized](/docs/data_organisation), which vocabularies or [ontologies](/docs/ontology) to use, and [file formats](/docs/format_standards). NFDI4Chem is working to establish [metadata and data standards](https://nfdi4chem.de/your-nfdi4chem-team-get-to-know-the-consortium-4/) for the various communities in chemistry.
As research data management and, as such, [data publishing](/docs/data_publishing) becomes more and more prevalent across research areas, [best practices](/docs/best_practice) in the individual communities will arise. This should encompass metadata templates for proper documentation of datasets, how the data should be [organized](/docs/data_organisation), which vocabularies or [ontologies](/docs/ontology) to use, and [file formats](/docs/data_formats). NFDI4Chem is working to establish [metadata and data standards](https://nfdi4chem.de/your-nfdi4chem-team-get-to-know-the-consortium-4/) for the various communities in chemistry.

Where available, community standards and best practices should be followed when those publishing prepare their datasets and relevant metadata for publication. [Repositories](/docs/repositories), especially domain-specific service providers, should adhere to the standards set forth by the community by requiring files and metadata to follow format specifications.

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4 changes: 2 additions & 2 deletions docs/00_intro/20_data_life_cycle.mdx
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Expand Up @@ -21,7 +21,7 @@ To ensure compliance, professional handling of research data is of particular im

## Phase 1: Experiment Design

In phase 1, you start with the **planning of your experiment design** as well as planning your **data management** ([formats](/docs/format_standards), [storage](/docs/data_storage) …). During this planning phase, already **existing data** should be located and the **legal framework** for use should be checked.
In phase 1, you start with the **planning of your experiment design** as well as planning your **data management** ([formats](/docs/data_formats), [storage](/docs/data_storage) …). During this planning phase, already **existing data** should be located and the **legal framework** for use should be checked.
You should be aware of the various **requirements** of the research funder, your university, your institution, and your community and should write a **first draft** of your [data management plan (DMP)](/docs/dmp). In this first draft, you should define the **responsibilities**.

## Phase 2: Experiment/ Data Collection
Expand All @@ -45,7 +45,7 @@ Before sharing data, you should check whether the data is subject to **copyright

During this exchange and the associated reflections on the data, you should think about archiving and using the data in scientific publications. If you are not aware of any **criteria for archiving** and no criteria are specified in your working group or institute, decision-making guides such as the [“5 steps to decide what data to keep”](https://www.dcc.ac.uk/guidance/how-guides/five-steps-decide-what-data-keep) outlined by the DCC can help. Based on the established criteria, it is determined which of the collected raw data should be archived and which should be deliberately deleted.

In addition to the criteria, the migration of the data into **suitable [formats](/docs/format_standards) and onto suitable media** is important for archiving the data. In this step, the data should again be enriched with metadata so that it can be understood in the future without further knowledge about the data.
In addition to the criteria, the migration of the data into **suitable [formats](/docs/data_formats) and onto suitable media** is important for archiving the data. In this step, the data should again be enriched with metadata so that it can be understood in the future without further knowledge about the data.
In addition to archiving, the [publication](/docs/data_publishing) of the data plays a special role. Many research funders expect the data to be published if there are no special reasons not to do so, such as a non-disclosure agreement or the inclusion of personal data. A **chemistry-specific or chemistry-related [repository](/docs/repositories)** such as the [Chemotion Repository](https://www.chemotion-repository.net/), [NOMAD](https://nomad-lab.eu/services/repo-arch), or [MassBank](https://massbank.eu/MassBank/) is recommended for the publication of data. An overview of repositories can be found, for example, at [re3data.org](https://www.re3data.org/) or [fairsharing.org](https://fairsharing.org/). re3data.org allows you to filter repositories according to certain criteria such as the assignment of a persistent identifier or access.
Data publishing often takes place at certain milestones, for example, in combination with a text publication or at the end of a project. The **final version of the data management plan** is also required at the end of a project.

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4 changes: 2 additions & 2 deletions docs/10_domains/60_synthetic_chemistry.mdx
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Expand Up @@ -19,15 +19,15 @@ In synthesising a compound, every step of an experiment, from planning and execu

Synthetic chemistry generates diverse data beyond product characterisation. A typical experiment starts with design and planning, then proceeds in the lab while observations, conditions, and yields are documented. Ideally, an [electronic lab notebook (ELN)](/docs/eln) is used to collect and structure this data.

After synthesis, product properties are analysed using both manual and digital data. Results from methods without digital output (e.g., melting/boiling point, optical rotation, TLC Rf, refractive index) can be entered manually in the ELN, while digital instrument data (e.g., NMR, IR, MS) can be uploaded and analysed there. Raw files should be preserved in [proprietary file formats](/docs/format_standards) and, where possible, converted to interoperable [open file formats](/docs/format_standards); if no open standard exists, export to `.txt` or `.csv` is recommended.
After synthesis, product properties are analysed using both manual and digital data. Results from methods without digital output (e.g., melting/boiling point, optical rotation, TLC Rf, refractive index) can be entered manually in the ELN, while digital instrument data (e.g., NMR, IR, MS) can be uploaded and analysed there. Raw files should be preserved in [proprietary file formats](/docs/data_formats) and, where possible, converted to interoperable [open file formats](/docs/data_formats); if no open standard exists, export to `.txt` or `.csv` is recommended.

Overall, [metadata](/docs/metadata) should always be included when collecting and [storing](/docs/data_storage) data to allow understanding of the research data in the long term.

## ELNs and Other Tools

For effective data management, tools should be selected at project or group level based on workflows. Because workflows are often method-specific, usage guidelines and metadata templates should be defined and documented in a [data management plan (DMP)](/docs/dmp). NFDI4Chem provides an [RDMO template](https://rdmo.nfdi4chem.de/) tailored to chemistry.

Applying [FAIR principles](/docs/fair) retrospectively to analogue workflows is time-consuming. ELNs help by automating key FAIR-related tasks, such as structured [metadata](/docs/metadata) capture in human- and [machine-readable formats](/docs/format_standards), and in some cases generation of interoperable [open file formats](/docs/format_standards/#chemistry_formats). Because ELN selection is critical, consult [how to choose the right ELN](/docs/choose_eln):
Applying [FAIR principles](/docs/fair) retrospectively to analogue workflows is time-consuming. ELNs help by automating key FAIR-related tasks, such as structured [metadata](/docs/metadata) capture in human- and [machine-readable formats](/docs/data_formats), and in some cases generation of interoperable [open file formats](/docs/data_formats). Because ELN selection is critical, consult [how to choose the right ELN](/docs/choose_eln):

<ElnFinder subDisc="Synthetic chemistry" />

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7 changes: 2 additions & 5 deletions docs/20_role/30_student.mdx
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Expand Up @@ -7,7 +7,6 @@ slug: "/student"
This article applies to students, who are about to start their bachelor or master thesis.
:::


## Data production

:::info How:
Expand All @@ -29,10 +28,9 @@ For the [documentation of these data](/docs/data_documentation), a classic paper
:::

:::caution Considerations:
The use of a paper-based lab journal seems to be an easy and efficient way to [document data](/docs/data_documentation). But the use of an [ELN](/docs/eln) like [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) has plenty of advantages in the long run. For example, in [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) all data obtained from an experiment can be linked to your protocol, which is an easy way to have a [well-organised research data set](/docs/data_organisation) at the end of the thesis. Additionally, the reaction protocol can be exported in a [standardised form](/docs/format_standards), which is suitable for [publication](/docs/data_publishing) in the experimental section of a thesis or a paper. <br/> Furthermore, the data are machine readable and therefore easily findable which is one aspect for [FAIR data](/docs/fair) (**F**indable, **A**ccessible, **I**nteroperable, **R**eusable). Also the other aspects should be fulfilled, this increases the machine-actionability for future use of the data. Another advantage of an [ELN](/docs/eln) is that it can be coupled with a [repository](/docs/repositories), which will ease the [publication process](/docs/data_publishing). [Choose a repository](/docs/choose_repository), that is suitable for your data.
The use of a paper-based lab journal seems to be an easy and efficient way to [document data](/docs/data_documentation). But the use of an [ELN](/docs/eln) like [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) has plenty of advantages in the long run. For example, in [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) all data obtained from an experiment can be linked to your protocol, which is an easy way to have a [well-organised research data set](/docs/data_organisation) at the end of the thesis. Additionally, the reaction protocol can be exported in a [standardised form](/docs/data_formats), which is suitable for [publication](/docs/data_publishing) in the experimental section of a thesis or a paper. <br/> Furthermore, the data are machine readable and therefore easily findable which is one aspect for [FAIR data](/docs/fair) (**F**indable, **A**ccessible, **I**nteroperable, **R**eusable). Also the other aspects should be fulfilled, this increases the machine-actionability for future use of the data. Another advantage of an [ELN](/docs/eln) is that it can be coupled with a [repository](/docs/repositories), which will ease the [publication process](/docs/data_publishing). [Choose a repository](/docs/choose_repository), that is suitable for your data.
:::


## Data processing

:::danger Why:
Expand All @@ -47,15 +45,14 @@ Data can be processed by different software for each method. But an [ELN](/docs/
By [documenting](/docs/data_documentation) and processing data in the same software tool synergies will be obtained. For example Chemspectra can control automatically, if the integral of the NMR spectra fits to the target molecule of the connected synthesis. After processing your data in Chemspectra you can export your data in a standardised peak list, which can be added in the experimental section of a thesis or a [publication](/docs/data_publishing).
:::


## Sharing, preserving and re-using data

:::danger Why:
Collaboration is easier if [well-organised data](/docs/data_organisation) is accessible. To conduct further research previous research can be reviewed and already existing data is reusable.
:::

:::info How:
An [ELN](/docs/eln) represents a powerful internal database. Within [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) your own results can be searched by structure or keyword. Furthermore, scientific search engines like SciFinder can be implemented into an [ELN](/docs/eln).
An [ELN](/docs/eln) represents a powerful internal database. Within [Chemotion](https://www.chemotion.net/chemotionsaurus/index.html) your own results can be searched by structure or keyword. Furthermore, scientific search engines like SciFinder can be implemented into an [ELN](/docs/eln).
:::

:::note Note:
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2 changes: 1 addition & 1 deletion docs/20_role/40_data_steward.mdx
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Expand Up @@ -11,7 +11,7 @@ From this definition, it follows that a data steward is concerned with, in broad

## Tasks and Skills

A data steward's task can take on various forms, often depending on the exact position within the organization and the individual's personal skill set and background. The duties may involve defining appropriate [repositories](/docs/repositories) for [data publishing](/docs/data_publishing), consulting on [data formats](/docs/format_standards) and [metadata](/docs/metadata) standards, setting up data documentation and metadata management systems, e.g. through an [electronic laboratory notebook (ELN)](/docs/eln), and training researchers on [best practices](/docs/best_practice). The [Engaging Researchers with Data Management: The Cookbook](https://www.openbookpublishers.com/product/1080) elaborates on the various tasks and skills for the role of data steward. In it, Alastair Dunning, the Head of
A data steward's task can take on various forms, often depending on the exact position within the organization and the individual's personal skill set and background. The duties may involve defining appropriate [repositories](/docs/repositories) for [data publishing](/docs/data_publishing), consulting on [data formats](/docs/data_formats) and [metadata](/docs/metadata) standards, setting up data documentation and metadata management systems, e.g. through an [electronic laboratory notebook (ELN)](/docs/eln), and training researchers on [best practices](/docs/best_practice). The [Engaging Researchers with Data Management: The Cookbook](https://www.openbookpublishers.com/product/1080) elaborates on the various tasks and skills for the role of data steward. In it, Alastair Dunning, the Head of
Research Data Services at TU Delft, is quoted saying:

> “Interpersonal skills are key to the success of the Data Steward.”
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2 changes: 1 addition & 1 deletion docs/30_data/00_data_guide.mdx
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Expand Up @@ -7,7 +7,7 @@ id: "data_guide"
import FeatureButton from "@site/src/components/features/FeatureButton";

:::info Guidance for getting started:
In this section, you can find information and resources about important topics and how to handle your data. These overarching concepts will provide key information and recommendations (such as what software might be useful to you) and refer you to other appropriate pages within the knowledge base or external resources.
In this section, you can find information and resources about important topics and how to handle your data. These overarching concepts will provide key information and recommendations (such as what software might be useful to you) and refer you to other appropriate pages within the knowledge base.
:::

### Data Management Plan
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