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15ebb45
chore: upgrade packages
jliermann Aug 25, 2026
0101529
feat: reorder structure, separate ELN / SmartLab
jliermann Aug 25, 2026
e9a03f3
chore: order systematic
jliermann Aug 25, 2026
940f099
fix: format list for clarity in ELN selection steps
jliermann Aug 25, 2026
abc211a
refactor: restructure ELN vs LIMS comparison table for clarity and co…
jliermann Aug 25, 2026
4ceb78d
feat: add Chemistry-specific ELNs page with overview and ELN Finder c…
jliermann Aug 25, 2026
ebe28bd
chore: remove x from table
jliermann Aug 26, 2026
4755f00
refactor: update section headings and improve table formatting for do…
jliermann Aug 26, 2026
b297fdb
fix: correct table heading
jliermann Aug 26, 2026
acd86db
Merge remote-tracking branch 'origin/lint' into liermann_eln-structure
jliermann Aug 26, 2026
841b181
chore: move lint to devDeps
jliermann Aug 26, 2026
40eecbe
chore: add incremental lint workflow and clean up Prettier setup
jliermann Aug 26, 2026
c93c81f
Merge remote-tracking branch 'origin/main' into liermann_eln-structure
jliermann Aug 26, 2026
ae607ad
chore: format with prettier
jliermann Aug 26, 2026
b213236
docs: update Docusaurus version and NodeJS requirements in testing do…
jliermann Aug 26, 2026
a8b69d6
Merge remote-tracking branch 'origin/liermann_eln-structure' into new…
jliermann Sep 10, 2026
7764181
chore: improve structure and titles
jliermann Sep 10, 2026
9a3f09a
chore: combine and reorder handling data and topics
jliermann Sep 10, 2026
d68954a
chore: remove outdated page
jliermann Sep 10, 2026
589592f
style: linting results
jliermann Sep 10, 2026
29f2aa4
chore: rename folder
jliermann Sep 10, 2026
5aa21e8
chore: update data guide with new sections on data formats and annota…
jliermann Sep 10, 2026
36c277a
fix: update outdated links
jliermann Sep 10, 2026
0d64470
chore: remove unused files
jliermann Sep 10, 2026
b891b97
chore: delete unused files
jliermann Sep 10, 2026
268e43b
feat: enhance FloatImage component with caption as well as additional…
jliermann Sep 10, 2026
a2dc68f
feat: add image
jliermann Sep 10, 2026
368eab6
style: italic caption
jliermann Sep 10, 2026
30be4de
chore: use png version
jliermann Sep 10, 2026
db9e52f
chore: update dataarcheo image file
jliermann Sep 10, 2026
3ef9659
Revert "chore: use png version"
jliermann Sep 10, 2026
d24d26f
chore: delete corrupted image
jliermann Sep 10, 2026
6f9023d
fix: restore image
jliermann Sep 10, 2026
7e1dd50
Merge remote-tracking branch 'origin/main' into new_structure
jliermann Sep 10, 2026
dbd0b96
fix: restore image
jliermann Sep 10, 2026
8464f19
fix: restore file
jliermann Sep 10, 2026
90159d4
Delete static/img/data/dataarcheo.jpg
jliermann Sep 10, 2026
86a78af
fix: restore image
jliermann Sep 10, 2026
cff7d12
fix: make sure binary files are not touched
jliermann Sep 10, 2026
a0b9718
fix: restore image
jliermann Sep 10, 2026
f0d194c
fix: restore file
jliermann Sep 10, 2026
c7cb0ce
Delete static/img/data/dataarcheo.jpg
jliermann Sep 10, 2026
172a965
fix: restore image
jliermann Sep 10, 2026
993c353
Merge branch 'new_structure' of https://github.com/NFDI4Chem/knowledg…
jliermann Sep 10, 2026
1095b75
fix: update IBM Plex Sans font file
jliermann Sep 10, 2026
96f9e4d
Merge remote-tracking branch 'origin/main' into new_structure
jliermann Sep 10, 2026
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ge remote-tracking branch 'origin/main' into new_structure
jliermann Sep 10, 2026
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2 changes: 1 addition & 1 deletion docs/00_intro/10_fair.mdx
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Expand Up @@ -5,7 +5,7 @@ slug: "/fair"

![FAIR Data](/img/topics/FAIR_data_principles.png)

Image Attribution: SangyaPundir, [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0).
_Image Attribution: SangyaPundir, [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0)._

## Introduction

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2 changes: 1 addition & 1 deletion docs/00_intro/20_data_life_cycle.mdx
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Expand Up @@ -26,7 +26,7 @@ You should be aware of the various **requirements** of the research funder, your

## Phase 2: Experiment/ Data Collection

**New data** is created or collected in this phase, e.g. through chemical synthesis, simulations of molecules, or measurements carried out on samples. When conducting the respective experiment, make sure that you also create or record the **relevant [metadata](/docs/metadata)** that describes the data. The [documentation](/docs/data_documentation) of the created data with all further information and metadata should be recorded in an [(electronic) laboratory notebook](/docs/eln).
**New data** is created or collected in this phase, e.g. through chemical synthesis, simulations of molecules, or measurements carried out on samples. When conducting the respective experiment, make sure that you also create or record the **relevant [metadata](/docs/metadata)** that describes the data. The [annotation](/docs/data_description_annotation) of the created data with all further information and metadata should be recorded in an [(electronic) laboratory notebook](/docs/eln).

If you use existing data or samples, **clarify the rights of use**. In this case, provenance metadata may provide you with information. In addition, a link should be created between the existing data and the newly generated data. This is relevant information and helps you in the [reuse phase](#phase-6-re-use).

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@@ -1,5 +1,5 @@
---
title: "Smartlab"
title: "SmartLab"
slug: "/smartlab"
id: "smartlab"
---
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2 changes: 1 addition & 1 deletion docs/20_role/10_research_group_leader.mdx
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Expand Up @@ -27,7 +27,7 @@ Digitisation of research data only **after** the end of the production process i

Therefore, it is more efficient to capture the data and their corresponding [metadata](/docs/metadata) as early as from the planning of the experiment. Here, [electronic lab notebooks (ELN)](/docs/eln) facilitate everyday work considerably: the planning of the experiment, the documentation of experimental procedures, the analysis of the obtained spectroscopic data as well as the peak assignment can all be completed in one digital environment. And even better: complete experiment reports with analytical data (e.g. for the supporting information for [publications](/docs/data_publishing)) can be generated automatically by the ELN.

The time invested to set up the ELN and to organise the experiments thus pays off in numerous ways: In addition to facilitating [documentation](/docs/data_documentation), the storage of the produced data in a FAIR format in a [repository](/docs/repositories) is simplified. Also, the [data organisation](/docs/data_organisation) for the research group can be improved by setting up an internal database. This is invaluable for growing working groups.
The time invested to set up the ELN and to organise the experiments thus pays off in numerous ways: In addition to facilitating [annotation](/docs/data_description_annotation), the storage of the produced data in a FAIR format in a [repository](/docs/repositories) is simplified. Also, the [data organisation](/docs/data_organisation) for the research group can be improved by setting up an internal database. This is invaluable for growing working groups.

## How to start

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4 changes: 2 additions & 2 deletions docs/20_role/20_research_group_member.mdx
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Expand Up @@ -11,7 +11,7 @@ This article applies to research group members (PhD students, Postdocs and other

## Motivation

As a research group member, you are the one who is doing the actual research. That means, you are generating lots of data while working practically or theoretically, e.g. analytical data or reaction protocols. All these data are accompanied by [metadata](/docs/metadata). As a scientist, you are responsible for the [documentation](/docs/data_documentation) of this data in order to ensure that the data can be archived in a [FAIR](/docs/fair) (**F**indable, **A**ccessible, **I**nteroperable, **R**e-usable) manner. Many funding institutions encourage or even enforce the publication of FAIR data. Therefore, your [supervisor](/docs/research_group_leader) should provide you with information on how to handle your data or even a [data management plan](/docs/dmp) for good [data organisation](/docs/data_organisation) practices.
As a research group member, you are the one who is doing the actual research. That means, you are generating lots of data while working practically or theoretically, e.g. analytical data or reaction protocols. All these data are accompanied by [metadata](/docs/metadata). As a scientist, you are responsible for the [annotation](/docs/data_description_annotation) of this data in order to ensure that the data can be archived in a [FAIR](/docs/fair) (**F**indable, **A**ccessible, **I**nteroperable, **R**e-usable) manner. Many funding institutions encourage or even enforce the publication of FAIR data. Therefore, your [supervisor](/docs/research_group_leader) should provide you with information on how to handle your data or even a [data management plan](/docs/dmp) for good [data organisation](/docs/data_organisation) practices.

## Data handling

Expand All @@ -23,7 +23,7 @@ As a research group member, you are the one who is doing the actual research. Th

In recent years, many new digital tools have been developed to support researchers with their RDM needs. The technical possibilities are briefly explained below. For more details, please refer to the linked related chapters. If you want to learn more about domain-specific data production methods, have a look at the [domain-specific profiles](/docs/role_guide).

The most efficient way to properly handle your research data and corresponding [metadata](/docs/metadata) starts when planning the experiment according to the [data life cycle](/docs/data_life_cycle) (see figure on the right). In order to have all data directly available in a digital format, the use of [electronic lab notebooks (ELNs)](/docs/eln) is strongly recommended. ELNs can support you in your daily work, from planning experiments to data processing and analysis. For example, after peak assignment in an obtained spectroscopic dataset—which can be performed entirely in one digital environment—peak lists can automatically be generated by ELNs such as the [Chemotion ELN](https://www.chemotion.net/) for theses or publications. Furthermore, ELNs are very powerful in preparing your data for [data publishing](/docs/data_publishing) in suitable [repositories](/docs/repositories) as well as for [data storage and archiving](/docs/data_storage). You are therefore facilitating future research in your working group by assembling an internal database in an invaluable manner. In addition to the group you are working in, publishing [well-organised](/docs/data_organisation) and [documented](/docs/data_documentation) research data can help other researchers significantly in terms of searching and re-using your data. [Best practice examples](/docs/best_practice) can guide you to better understand how efficient data handling works.
The most efficient way to properly handle your research data and corresponding [metadata](/docs/metadata) starts when planning the experiment according to the [data life cycle](/docs/data_life_cycle) (see figure on the right). In order to have all data directly available in a digital format, the use of [electronic lab notebooks (ELNs)](/docs/eln) is strongly recommended. ELNs can support you in your daily work, from planning experiments to data processing and analysis. For example, after peak assignment in an obtained spectroscopic dataset—which can be performed entirely in one digital environment—peak lists can automatically be generated by ELNs such as the [Chemotion ELN](https://www.chemotion.net/) for theses or publications. Furthermore, ELNs are very powerful in preparing your data for [data publishing](/docs/data_publishing) in suitable [repositories](/docs/repositories) as well as for [data storage and archiving](/docs/data_storage). You are therefore facilitating future research in your working group by assembling an internal database in an invaluable manner. In addition to the group you are working in, publishing [well-organised](/docs/data_organisation) and [annotated](/docs/data_description_annotation) research data can help other researchers significantly in terms of searching and re-using your data. [Best practice examples](/docs/best_practice) can guide you to better understand how efficient data handling works.

## Recommendations – how to start

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8 changes: 4 additions & 4 deletions docs/20_role/30_student.mdx
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Expand Up @@ -20,15 +20,15 @@ If you want to learn more about domain-specific data production methods, you can
## Data documentation

:::danger Why:
The use of [well-organised](/docs/data_organisation) and [documented data](/docs/data_documentation) plays an important role in finding, searching, and using research data throughout the [data life cycle](/docs/data_life_cycle).
The use of [well-organised](/docs/data_organisation) and [annotated data](/docs/data_description_annotation) plays an important role in finding, searching, and using research data throughout the [data life cycle](/docs/data_life_cycle).
:::

:::info How:
For the [documentation of these data](/docs/data_documentation), a classic paper-based lab journal or an [electronic lab journal](/docs/eln) (ELN) can be used.
For the [description and annotation](/docs/data_description_annotation) of these data, a classic paper-based lab journal or an [electronic lab journal](/docs/eln) (ELN) can be used.
:::

:::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/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.
The use of a paper-based lab journal seems to be an easy and efficient way to document data. 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
Expand All @@ -42,7 +42,7 @@ Data can be processed by different software for each method. But an [ELN](/docs/
:::

:::caution Considerations:
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).
By documenting 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
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12 changes: 9 additions & 3 deletions docs/30_data/00_data_guide.mdx
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Expand Up @@ -23,11 +23,17 @@ Learn how to organise your data, e.g. via appropriate file naming conventions an

<FeatureButton {...commonFeatures.dataOrganisation} />

### Documentation
### Data Formats

Find out more about the tools, resources and software that can support you with data documentation.
Learn about the different data formats and their advantages and disadvantages. Find out which formats are suitable for your data and how to convert between them.

<FeatureButton {...commonFeatures.dataDocumentation} />
<FeatureButton {...commonFeatures.dataFormats} />

### Data Description and Annotation

Learn how to describe and annotate your data to make it more discoverable and reusable.

<FeatureButton {...commonFeatures.dataAnnotation} />

### Data Storage and Archiving

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Expand Up @@ -6,7 +6,7 @@ nfdi4chem-tags: [data_organisation, data_storage, repositories]
slug: "/data_organisation"
---

Besides [documentation of your research data](/docs/data_documentation), another aspect which requires attention is the way how data are named, organised, shared, and referenced during a research activity. Small amounts of data can be just organised in files and folders; when working with many or large data sets, it can be convenient to organise them in a database. For an idea about storage locations and storage methods see [Data Storage and Archiving](/docs/data_storage).
Besides [description and annotation](/docs/data_description_annotation) of your research data, another aspect which requires attention is the way how data are named, organised, shared, and referenced during a research activity. Small amounts of data can be just organised in files and folders; when working with many or large data sets, it can be convenient to organise them in a database. For an idea about storage locations and storage methods see [Data Storage and Archiving](/docs/data_storage).

## Files: naming conventions

Expand All @@ -19,7 +19,7 @@ myfinaldata_V2.csv
myfinaldata_V2_ready.csv
```

We need short and descriptive file names as an identifier for a document. Useful names give information on what the files contain and helps in sorting them. Pay attention to your naming scheme when working with others: It is important to follow the same file naming convention, so develop an adapted scheme when the project starts and write it down including explaination of abbreviations in your [data documentation](/docs/data_documentation).
We need short and descriptive file names as an identifier for a document. Useful names give information on what the files contain and helps in sorting them. Pay attention to your naming scheme when working with others: It is important to follow the same file naming convention, so develop an adapted scheme when the project starts and write it down including explaination of abbreviations in your data documentation.

Try to think about the different statuses (raw data, draft, temporary, finished, ...) and types (editable source format like textfiles or csv in contrast to export formats such as PDF) of your documents.

Expand Down Expand Up @@ -100,7 +100,7 @@ Different disciplines use established standards, see [Data Formats](/docs/data_f

## Folder structure

Everything should be immediately intuitively understandable. The folder structure helps you to navigate through the individual pieces of information. Develop a convention when the project starts and write it down including explaination of abbreviations in your [data documentation](/docs/data_documentation). Try to consistently apply the same strategy in every project within the research group.
Everything should be immediately intuitively understandable. The folder structure helps you to navigate through the individual pieces of information. Develop a convention when the project starts and write it down including explaination of abbreviations in your data documentation. Try to consistently apply the same strategy in every project within the research group.

Folders should:

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Expand Up @@ -4,6 +4,17 @@ slug: "/data_description_annotation"
id: "data_description_annotation"
---

import FloatImage from "@site/src/components/commons/FloatImage";

# Data Description and Annotation

<FloatImage
url="/img/data/dataarcheo.jpg"
alt="Data Description and Annotation"
width="min(100%, 300px)"
caption="no title, CC-BY, by Auke Herrema"
/>

To best understand a dataset at hand, whether it be for yourself, your working group, or others in the scientific community, it must be clearly described. To this end, data annotation and data description are both important aspects of data management and analysis and enable reuse of research data.

Data description involves providing a detailed overview of the data, including its characteristics, format, structure, and any relevant context. Research data annotation is the process of adding labels or notes to data to make it more easily understandable and accessible for analysis. In using rich machine-readable [metadata](/docs/metadata), data annotation and description allows both humans and machines to make informed decisions about the suitability of the data for their research.
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