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It is an easy way, but it doesn\u2019t always work and it is not always correct."),(0,r.kt)("li",{parentName:"ul"},"IUPAC, based on constitutional repeating units: IUPAC naming works only for simple polymers, but then it becomes very long."),(0,r.kt)("li",{parentName:"ul"},"Abbreviations and acronyms: They can be not clear for non polymer chemists."),(0,r.kt)("li",{parentName:"ul"},"Trade names are useful for narrow fields."),(0,r.kt)("li",{parentName:"ul"},"There are also rules for SMILES and big SMILES that are not much easy to use regularly. 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Promise(((r,f)=>t=e[a]=[r,f]));r.push(t[2]=f);var c=b.p+b.u(a),o=new Error;b.l(c,(r=>{if(b.o(e,a)&&(0!==(t=e[a])&&(e[a]=void 0),t)){var f=r&&("load"===r.type?"missing":r.type),c=r&&r.target&&r.target.src;o.message="Loading chunk "+a+" failed.\n("+f+": "+c+")",o.name="ChunkLoadError",o.type=f,o.request=c,t[1](o)}}),"chunk-"+a,a)}},b.O.j=a=>0===e[a];var a=(a,r)=>{var t,f,c=r[0],o=r[1],d=r[2],n=0;if(c.some((a=>0!==e[a]))){for(t in o)b.o(o,t)&&(b.m[t]=o[t]);if(d)var i=d(b)}for(a&&a(r);n Archive | Minimum Information Requirements - +

Archive

Archive

2019

2021

- + \ No newline at end of file diff --git a/blog/first-blog-post/index.html b/blog/first-blog-post/index.html index 8e4f801..b3ae081 100644 --- a/blog/first-blog-post/index.html +++ b/blog/first-blog-post/index.html @@ -6,13 +6,13 @@ First Blog Post | Minimum Information Requirements - +

First Blog Post

· One min read
Gao Wei

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

- + \ No newline at end of file diff --git a/blog/index.html b/blog/index.html index efc5dc7..a5ac5d2 100644 --- a/blog/index.html +++ b/blog/index.html @@ -6,13 +6,13 @@ Blog | Minimum Information Requirements - +

· One min read
Sébastien Lorber
Yangshun Tay

Docusaurus blogging features are powered by the blog plugin.

Simply add Markdown files (or folders) to the blog directory.

Regular blog authors can be added to authors.yml.

The blog post date can be extracted from filenames, such as:

  • 2019-05-30-welcome.md
  • 2019-05-30-welcome/index.md

A blog post folder can be convenient to co-locate blog post images:

Docusaurus Plushie

The blog supports tags as well!

And if you don't want a blog: just delete this directory, and use blog: false in your Docusaurus config.

· One min read
Gao Wei

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

- + \ No newline at end of file diff --git a/blog/long-blog-post/index.html b/blog/long-blog-post/index.html index d5dc955..5e1bf89 100644 --- a/blog/long-blog-post/index.html +++ b/blog/long-blog-post/index.html @@ -6,13 +6,13 @@ Long Blog Post | Minimum Information Requirements - +

Long Blog Post

· 3 min read
Endilie Yacop Sucipto

This is the summary of a very long blog post,

Use a <!-- truncate --> comment to limit blog post size in the list view.

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

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Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

- + \ No newline at end of file diff --git a/blog/mdx-blog-post/index.html b/blog/mdx-blog-post/index.html index 0350544..424d0c2 100644 --- a/blog/mdx-blog-post/index.html +++ b/blog/mdx-blog-post/index.html @@ -6,13 +6,13 @@ MDX Blog Post | Minimum Information Requirements - +
- + \ No newline at end of file diff --git a/blog/tags/docusaurus/index.html b/blog/tags/docusaurus/index.html index 6d6661b..1e23759 100644 --- a/blog/tags/docusaurus/index.html +++ b/blog/tags/docusaurus/index.html @@ -6,13 +6,13 @@ 4 posts tagged with "docusaurus" | Minimum Information Requirements - +

4 posts tagged with "docusaurus"

View All Tags

· One min read
Sébastien Lorber
Yangshun Tay

Docusaurus blogging features are powered by the blog plugin.

Simply add Markdown files (or folders) to the blog directory.

Regular blog authors can be added to authors.yml.

The blog post date can be extracted from filenames, such as:

  • 2019-05-30-welcome.md
  • 2019-05-30-welcome/index.md

A blog post folder can be convenient to co-locate blog post images:

Docusaurus Plushie

The blog supports tags as well!

And if you don't want a blog: just delete this directory, and use blog: false in your Docusaurus config.

· One min read
Gao Wei

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

- + \ No newline at end of file diff --git a/blog/tags/facebook/index.html b/blog/tags/facebook/index.html index 6b492db..90fe8cb 100644 --- a/blog/tags/facebook/index.html +++ b/blog/tags/facebook/index.html @@ -6,13 +6,13 @@ One post tagged with "facebook" | Minimum Information Requirements - +

One post tagged with "facebook"

View All Tags

· One min read
Sébastien Lorber
Yangshun Tay

Docusaurus blogging features are powered by the blog plugin.

Simply add Markdown files (or folders) to the blog directory.

Regular blog authors can be added to authors.yml.

The blog post date can be extracted from filenames, such as:

  • 2019-05-30-welcome.md
  • 2019-05-30-welcome/index.md

A blog post folder can be convenient to co-locate blog post images:

Docusaurus Plushie

The blog supports tags as well!

And if you don't want a blog: just delete this directory, and use blog: false in your Docusaurus config.

- + \ No newline at end of file diff --git a/blog/tags/hello/index.html b/blog/tags/hello/index.html index 84c27fe..c491f15 100644 --- a/blog/tags/hello/index.html +++ b/blog/tags/hello/index.html @@ -6,13 +6,13 @@ 2 posts tagged with "hello" | Minimum Information Requirements - +

2 posts tagged with "hello"

View All Tags

· One min read
Sébastien Lorber
Yangshun Tay

Docusaurus blogging features are powered by the blog plugin.

Simply add Markdown files (or folders) to the blog directory.

Regular blog authors can be added to authors.yml.

The blog post date can be extracted from filenames, such as:

  • 2019-05-30-welcome.md
  • 2019-05-30-welcome/index.md

A blog post folder can be convenient to co-locate blog post images:

Docusaurus Plushie

The blog supports tags as well!

And if you don't want a blog: just delete this directory, and use blog: false in your Docusaurus config.

- + \ No newline at end of file diff --git a/blog/tags/hola/index.html b/blog/tags/hola/index.html index d1e2669..cb718f0 100644 --- a/blog/tags/hola/index.html +++ b/blog/tags/hola/index.html @@ -6,13 +6,13 @@ One post tagged with "hola" | Minimum Information Requirements - +

One post tagged with "hola"

View All Tags

· One min read
Gao Wei

Lorem ipsum dolor sit amet, consectetur adipiscing elit. Pellentesque elementum dignissim ultricies. Fusce rhoncus ipsum tempor eros aliquam consequat. Lorem ipsum dolor sit amet

- + \ No newline at end of file diff --git a/blog/tags/index.html b/blog/tags/index.html index 4df97b3..a352c53 100644 --- a/blog/tags/index.html +++ b/blog/tags/index.html @@ -6,13 +6,13 @@ Tags | Minimum Information Requirements - +

Tags

- + \ No newline at end of file diff --git a/blog/welcome/index.html b/blog/welcome/index.html index 371024a..688e365 100644 --- a/blog/welcome/index.html +++ b/blog/welcome/index.html @@ -6,13 +6,13 @@ Welcome | Minimum Information Requirements - +

Welcome

· One min read
Sébastien Lorber
Yangshun Tay

Docusaurus blogging features are powered by the blog plugin.

Simply add Markdown files (or folders) to the blog directory.

Regular blog authors can be added to authors.yml.

The blog post date can be extracted from filenames, such as:

  • 2019-05-30-welcome.md
  • 2019-05-30-welcome/index.md

A blog post folder can be convenient to co-locate blog post images:

Docusaurus Plushie

The blog supports tags as well!

And if you don't want a blog: just delete this directory, and use blog: false in your Docusaurus config.

- + \ No newline at end of file diff --git a/docs/category/data-formats/index.html b/docs/category/data-formats/index.html index e621943..9f3de62 100644 --- a/docs/category/data-formats/index.html +++ b/docs/category/data-formats/index.html @@ -6,13 +6,13 @@ Data Formats | Minimum Information Requirements - +

Data Formats

Attached to its third consortium meeting, NFDI4Chem has organised a workshop on data formats to discuss the current status and the future steps.

- + \ No newline at end of file diff --git a/docs/category/fair-nmr-research-data-management/index.html b/docs/category/fair-nmr-research-data-management/index.html index b57c595..01e7495 100644 --- a/docs/category/fair-nmr-research-data-management/index.html +++ b/docs/category/fair-nmr-research-data-management/index.html @@ -6,13 +6,13 @@ FAIR NMR Research Data Management | Minimum Information Requirements - +

FAIR NMR Research Data Management

NFDI4Chem in collaboration with IUPAC have organised a workshop on FAIR NMR Research Data Management where we had experts who have been contributing to the FAIRness and standardisation of NMR data to participate in identifying challenges and finding solutions in this area. The discussions covered NMR repositories in NFDI4Chem and how to make their data more findable and interoperable, along with terminology, file formats, implementations and validations. We aimed at establishing a solid ground for a broader discussion that will follow in the next analytical chemistry MIChI workshops.

- + \ No newline at end of file diff --git a/docs/category/minimum-information-standards-in-polymer-chemistry/index.html b/docs/category/minimum-information-standards-in-polymer-chemistry/index.html index 8ea36a3..81fcba4 100644 --- a/docs/category/minimum-information-standards-in-polymer-chemistry/index.html +++ b/docs/category/minimum-information-standards-in-polymer-chemistry/index.html @@ -6,13 +6,13 @@ Minimum Information Standards in Polymer Chemistry | Minimum Information Requirements - +

Minimum Information Standards in Polymer Chemistry

NFDI4Chem is organizing a workshop on minimum information standards in polymer chemistry. We would like to have experts for polymer chemistry to participate in the development and definition of these standards – aiming for a recommendation of the results as a general practice for scientists.

- + \ No newline at end of file diff --git a/docs/category/surveysrequests-for-comments/index.html b/docs/category/surveysrequests-for-comments/index.html index 4c21112..44d100d 100644 --- a/docs/category/surveysrequests-for-comments/index.html +++ b/docs/category/surveysrequests-for-comments/index.html @@ -6,13 +6,13 @@ Surveys/Requests for comments | Minimum Information Requirements - +

Surveys/Requests for comments

Here we provide the forms to collect community feedback on our recommendations

- + \ No newline at end of file diff --git a/docs/fair-nmr/Surveys/chemotion/index.html b/docs/fair-nmr/Surveys/chemotion/index.html index eccb32d..82fc6ae 100644 --- a/docs/fair-nmr/Surveys/chemotion/index.html +++ b/docs/fair-nmr/Surveys/chemotion/index.html @@ -6,13 +6,13 @@ chemotion | Minimum Information Requirements - +
- + \ No newline at end of file diff --git a/docs/fair-nmr/Surveys/nmrXiv/index.html b/docs/fair-nmr/Surveys/nmrXiv/index.html index 6a086b6..807f361 100644 --- a/docs/fair-nmr/Surveys/nmrXiv/index.html +++ b/docs/fair-nmr/Surveys/nmrXiv/index.html @@ -6,13 +6,13 @@ nmrXiv | Minimum Information Requirements - +
- + \ No newline at end of file diff --git a/docs/fair-nmr/links/index.html b/docs/fair-nmr/links/index.html index d9c6d65..fd81463 100644 --- a/docs/fair-nmr/links/index.html +++ b/docs/fair-nmr/links/index.html @@ -6,13 +6,13 @@ Related Links | Minimum Information Requirements - +

Related Links

nmrXiv​

Chemotion​

NMRShiftDB​

Terminology​

Schema​

IUPAC FAIRData Metadata Object Model​

- + \ No newline at end of file diff --git a/docs/fair-nmr/overview/index.html b/docs/fair-nmr/overview/index.html index 5f8c3ad..f88fa18 100644 --- a/docs/fair-nmr/overview/index.html +++ b/docs/fair-nmr/overview/index.html @@ -6,7 +6,7 @@ Workshop Overview | Minimum Information Requirements - + @@ -39,7 +39,7 @@ In addition to the properties, any IUPAC FAIRData Object (IFDObject type) can have parameters. Parameter are somehow similar to properties, but there is still differences:
  • Anyone can add any new parameter, while properties are controlled and more agreed on.
  • Parameters are not ontology driven.
  • Parameters are not mandatory, It is the choice of ,e.g., the repository owner, but if they want to include them, then they should comply with FAIRspec specifications.
  • Parameters depend on the pulse sequence.
  • We will focus on finding the properties easily with the finding aid without much digging into the data. The photo shows some possible spectrum properties annd parameters. fid.json content
    • - + \ No newline at end of file diff --git a/docs/intro/index.html b/docs/intro/index.html index c6ee815..579bee7 100644 --- a/docs/intro/index.html +++ b/docs/intro/index.html @@ -6,13 +6,13 @@ Introduction | Minimum Information Requirements - +

    Introduction

    NFDI4Chem is facilitating and organising a series of international workshops in different subdisciplines of chemistry to develop domain-specific MI standards. Each of the developed standards will be a modular recommendation for Minimum Information on Chemical Investigations due to the sheer size and variability of the field. Prior to the publication of the standards, there will be a Request for Comments (RFC) as part of a public review of the standards. We are providing this platform to receive the comments from the broadest possible community.

    Content​

    For each workshop, we provide an overview about the topics discussed with a link to the full workshop record, along with forms to hear from you about your comments and thoughts, and other related links.+

    - + \ No newline at end of file diff --git a/docs/polymer/links/index.html b/docs/polymer/links/index.html index 34c5335..d1a32ea 100644 --- a/docs/polymer/links/index.html +++ b/docs/polymer/links/index.html @@ -6,13 +6,13 @@ Related Links | Minimum Information Requirements - +
    - + \ No newline at end of file diff --git a/docs/polymer/overview/index.html b/docs/polymer/overview/index.html index 3d72d60..90aa808 100644 --- a/docs/polymer/overview/index.html +++ b/docs/polymer/overview/index.html @@ -6,16 +6,16 @@ Workshop Overview | Minimum Information Requirements - +
    -

    Workshop Overview

    Date and Location​

    Karlsruhe: 09.06.2022 - 10.06.2022

    Participants (Alphabetically)​

    Mr. Adam Basha, Prof. Albena Lederer, Mr. Alexander Grimm, Prof. Bradley Olsen, Prof. Christine Luscombe, Prof. Christoph Steinbeck, Dr. Christopher Klein, Ms. Claire Lin, Mr. Daniel Döpping, Dr. Dominik Voll, Mr. Jonas Eichhorn, Ms. Leah McEwen, Mr. Lukas Siegwardt, Prof. Martina Stenzel, Ms. Melina Feldhof, Dr. Michael Deagen, Prof. Michael Meier, Ms. Michele Illmann, Dr. Nezha Badi, Dr. Nicole Jung, Ms. Noura Rayya, Prof. Patrick Theato, Ms. Pei-Chi Huang, Dr. Steffen Neumann, Dr. Susanne Boye, Ms. Tasnim Mehzabin, Dr. Valerian Hirschberg.

    Introduction​

    Data Life Cycle​

    Data Life Cycle -In this cycle, the ELN role comes mainly in the Experiment/Data Collection step, where acquisition and documentation can happen, while repositories facilitate the data Disclosure and Publication. Those repositories include RADAR4Chem, which is a generic repository where we have the flexibility, but we miss the structure needed. Another repository is Chemotion. Both are open to all countries.

    NFDI4Chem Support for Data Publication​

    The Minimum Information on Chemistry Investigations (MIChI)​

    Data needs to be associated with metadata, otherwise, data loses context. Metadata can be domain independent (funder, publisher, author, dates..) or specific, as in the domain of chemistry. We are especially interested in the Minimum Information subset out of the metadata, which we call minimum information on Chemistry investigation (MIChI). We can store the MIChI standards on specific repositories like FAIRsharing.

    We would like to provide our MIChI as:

    • Guidelines article: Useful for students and researchers.
    • Checklist for authors
    • Data Model: A conceptual idea for the programmers.
    • Ontology terms: to support the MIChI.
    • Implementation can happen in ELNs and repositories, and behind the scene, you have the APIs, databases, and the file formats.

    Structured data can be tedious work, but it saves a lot of time later when we need to publish, it is also essential for reusability

    Publication with Chemotion​

    Using Chemotion ELN or repository, one can generate reports that contain the description, the reaction scheme, identifiers and information coming from the identifiers (such as the molecular mass). If the data comes from the repository, the report contains its DOI. Supplemental information then can be submitted to the journals. -If the data is already published in journals, corresponding links can be added to the “Reference” section.

    Supplemental information is already partially standardized for organic chemistry but not completely, as standardized elements such as the names and identifiers are being used in larger non-standardized sections, such as the description and results.

    - +

    Workshop Overview

    Date and Location​

    Karlsruhe: 09.06.2022 - 10.06.2022

    Participants (Alphabetically)​

    Mr. Adam Basha, Prof. Albena Lederer, Mr. Alexander Grimm, Prof. Bradley Olsen, Prof. Christine Luscombe, Prof. Christoph Steinbeck, Dr. Christopher Klein, Ms. Claire Lin, Mr. Daniel Döpping, Dr. Dominik Voll, Mr. Jonas Eichhorn, Ms. Leah McEwen, Mr. Lukas Siegwardt, Prof. Martina Stenzel, Ms. Melina Feldhof, Dr. Michael Deagen, Prof. Michael Meier, Ms. Michele Illmann, Dr. Nezha Badi, Dr. Nicole Jung, Ms. Noura Rayya, Prof. Patrick Theato, Ms. Pei-Chi Huang, Dr. Steffen Neumann, Dr. Susanne Boye, Ms. Tasnim Mehzabin, Dr. Valerian Hirschberg.

    Introduction​

    Data Life Cycle​

    Data Life Cycle +In this cycle, the ELN role comes mainly in the Experiment/Data Collection step, where acquisition and documentation can happen, while repositories facilitate the data Disclosure and Publication. Those repositories include RADAR4Chem, which is a generic repository where we have the flexibility, but we miss the structure needed. Another repository is Chemotion. Both are open to all countries.

    NFDI4Chem Support for Data Publication​

    The Minimum Information on Chemistry Investigations (MIChI)​

    Data needs to be associated with metadata, otherwise, data loses context. Metadata can be domain independent (funder, publisher, author, dates..) or specific, as in the domain of chemistry. We are especially interested in the Minimum Information subset out of the metadata, which we call minimum information on Chemistry investigation (MIChI). We can store the MIChI standards on specific repositories like FAIRsharing.

    We would like to provide our MIChI as:

    • Guidelines article: Useful for students and researchers.
    • Checklist for authors
    • Data Model: A conceptual idea for the programmers.
    • Ontology terms: to support the MIChI.
    • Implementation can happen in ELNs and repositories, and behind the scene, you have the APIs, databases, and the file formats.

    Structured data can be tedious work, but it saves a lot of time later when we need to publish, it is also essential for reusability

    Publication with Chemotion​

    Using Chemotion ELN or repository, one can generate reports that contain the description, the reaction scheme, identifiers and information coming from the identifiers (such as the molecular mass). If the data comes from the repository, the report contains its DOI. Supplemental information then can be submitted to the journals. +If the data is already published in journals, corresponding links can be added to the “Reference” section.

    Supplemental information is already partially standardized for organic chemistry but not completely, as standardized elements such as the names and identifiers are being used in larger non-standardized sections, such as the description and results.

    Introduction in Polymer Chemistry​

    Polymer 101​

    A macromolecule is the single chain while the polymer is an ensemble of macromolecules (multiple macromolecular chains), this is challenging as we need to look into both the macromolecule and the polymer. Additionally, polymers have distributions in their chain length, the broadness of distribution depends on the synthetic way and we don’t have those issues in the macromolecule. However, the information on the macromolecule level and the polymer level go hand in hand.

    One can synthesize aspirin by many methods, paths, and people, and the same material will always be obtained. But in the case of polymers, one will get another polymer each time, as the resulting polymers might have similar properties, but they still differ on the molecular level. This is why we are always dealing with statistical distribution when dealing with polymers.

    Naming Polymers​

    It is challenging as different principles are followed.

    • Source based naming: Starting from the monomer and adding poly in front of it. It is an easy way, but it doesn’t always work and it is not always correct.
    • IUPAC, based on constitutional repeating units: IUPAC naming works only for simple polymers, but then it becomes very long.
    • Abbreviations and acronyms: They can be not clear for non polymer chemists.
    • Trade names are useful for narrow fields.
    • There are also rules for SMILES and big SMILES that are not much easy to use regularly.

    From Small Molecules to Polymers - Challenges with Digitalization​

    • Small molecules can be analyzed by relatively simple methods, but when they form a polymer or an oligomer, the latter needs more difficult and specialized methods.
    • The repeating units in the product polymer can be controlled during the reaction, but such details are difficult to mirror in ELNs (such as Chemotion ELN).
    • The materials generated from polymers can undergo further procedures (post modifications) that are difficult to include in ELNs.
    • When it comes to polymers, we have neither standardized names, reaction information, sample structures, nor repositories entries with identifiers.
    + \ No newline at end of file diff --git a/docs/standard-formats/links/index.html b/docs/standard-formats/links/index.html index 6a5e2d4..ccd9d4f 100644 --- a/docs/standard-formats/links/index.html +++ b/docs/standard-formats/links/index.html @@ -6,13 +6,13 @@ Related Links | Minimum Information Requirements - +

    Related Links

    nmrXiv​

    Chemotion​

    Ontologies​

    Articles​

    Presentations​

    - + \ No newline at end of file diff --git a/docs/standard-formats/overview/index.html b/docs/standard-formats/overview/index.html index fe71ca7..67dc870 100644 --- a/docs/standard-formats/overview/index.html +++ b/docs/standard-formats/overview/index.html @@ -6,13 +6,13 @@ Workshop Overview | Minimum Information Requirements - +

    Workshop Overview

    Date and Location​

    Hannover: 11.10.2022

    Participants (Alphabetically)​

    Mr. Adam Basha, Mr. Bhavin Katabathuni, Prof. Christoph Steinbeck, Ms. Claire Lin, Dr. David Rauh, Dr.-Ing Felix Bach, Dr. Giacomo Lanza, Dr. Holger Israel, Dr. Joachim Richert, Dr. Johannes Liermann, Ms. Leah McEwen, Michael Klix, Ms. Nikki Parks, Ms. Nisha Sharma, Ms. Noura Rayya, Ms. Pei-Chi Huang, Philip Strömert, Dr. René Meier, Dr. Rukeia El-Athman, Dr. Steffen Neumann, Dr. Timothy holbrook, Dr. Tobias Schulze

    Data Formats in General​

    Dr. Steffen Neumann Presentation

    There are several standards to specify files' content. Ontologies are of the most important. Here we provide some branches that provide definitions of file formats:

    Vibrational Spectroscopy​

    Dr. Timothy Holbrook Presentatioin

    Vibrational Spec Files' metadata often lacks normalization and standardization as it comes from different manufacturers. When it comes to ontologies, NFDI4Chem is developing the Vibrational Spectroscopy Ontology to represent execution and analysis of vibrational spectroscopy assays metadata. Building this ontology still requires more domain experts' involvement to provide the needed terms, such as the devices with their parts and configuration parameters.

    Nuclear Magnetic Resonance Spectroscopy​

    Ms. Noura Rayya Presentation

    Several open formats exist for NMR, but are any ready to be recommended as a community standard? So far, inadequate conversion seems to be the most urging pitfall to be solved before making a recommendation, as different converters output different files. This issue is faced with both JCAMP-DX and NMReData. Provided that vendor and software formats are standardly converted to NMReData and nmrML, an approach mentioned in the article NMReDATA: Tools and applications recommends combining those two formats in a zipped NMR record, which may be promising. Some vendors, such as Bruker, already provide NMReData export by default in their software, while importing scripts might be required first to enable this export in other software.

    Further development of an NMR standard will need to answer the question of what metadata to include there. Instrument names might be a suggestion as they considerably vary and show a lack of standardization whenever reported. However, such metadata is not required to reproduce the experiment as long as the pulse sequence is provided. Further similar discussions will be needed to decide the purpose of metadata included in the format, and thus, the metadata itself.

    Continuous Testing Approach for Data Conversion as a Service​

    Michael Klix Presentatioin

    - + \ No newline at end of file diff --git a/index.html b/index.html index 767d2c3..2e7eaf0 100644 --- a/index.html +++ b/index.html @@ -6,13 +6,13 @@ MIChI Workshops | Minimum Information Requirements - +

    Minimum Information Requirements

    NFDI4Chem Workshop Series

    To Chemistry Disciplines Workshops ⮕

    Minimum Information about a Chemical Investigation

    Guides to support researchers in reporting metadata in selected areas of chemistry.

    FAIRness

    Focus on making the (meta)data more Findable, Accessible, Interoperable, and Reusable.

    Internalization

    We collaborate with international organizations and we strive to reach an international consensus about our MIChI to be.

    - + \ No newline at end of file diff --git a/markdown-page/index.html b/markdown-page/index.html index 5378d10..678e502 100644 --- a/markdown-page/index.html +++ b/markdown-page/index.html @@ -6,13 +6,13 @@ Markdown page example | Minimum Information Requirements - +

    Markdown page example

    You don't need React to write simple standalone pages.

    - + \ No newline at end of file