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Nicole Jung"),", Ms. Noura Rayya, ",(0,r.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-4562-9254"},"Prof. Patrick Theato"),", Ms. Pei-Chi Huang, ",(0,r.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-7899-7192"},"Dr. Steffen Neumann"),", ",(0,r.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0003-1223-2434"},"Dr. Susanne Boye"),", Ms. Tasnim Mehzabin, ",(0,r.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-8752-930X"},"Dr. Valerian Hirschberg"),"."),(0,r.kt)("h2",{id:"introduction"},"Introduction"),(0,r.kt)("h3",{id:"data-life-cycle"},(0,r.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_0"},"Data Life Cycle")),(0,r.kt)("p",null,(0,r.kt)("img",{alt:"Data Life Cycle",src:i(1850).Z,width:"1632",height:"910"}),"\nIn 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."),(0,r.kt)("h3",{id:"nfdi4chem-support-for-data-publication"},(0,r.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_262"},"NFDI4Chem Support for Data Publication")),(0,r.kt)("ul",null,(0,r.kt)("li",{parentName:"ul"},(0,r.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/2022/02/02/data-pledge-lets-lead-by-example-2/"},"Lead-by-example"),": We would like to collect datasets that are as complete as possible today using the tools developed in NFDI4Chem."),(0,r.kt)("li",{parentName:"ul"},(0,r.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/helpdesk/"},"NFDI4Chem helpdesk"),": It provide consulting on how to structure the data."),(0,r.kt)("li",{parentName:"ul"},(0,r.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/event/workshop-fair-research-data-management-basics-for-chemists/"},"NFDI4Chem workshop series on RDM (Research Data Management)"),":\nWe provide talks and receive questions. Registration is open, and we have many events coming. The workshops (online) are open to all people, and internationalization is part of our mission.")),(0,r.kt)("h3",{id:"the-minimum-information-on-chemistry-investigations-michi"},(0,r.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_161"},"The Minimum Information on Chemistry Investigations (MIChI)")),(0,r.kt)("p",null,"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."),(0,r.kt)("p",null,"We would like to provide our MIChI as:"),(0,r.kt)("ul",null,(0,r.kt)("li",{parentName:"ul"},"Guidelines article: Useful for students and researchers."),(0,r.kt)("li",{parentName:"ul"},"Checklist for authors"),(0,r.kt)("li",{parentName:"ul"},"Data Model: A conceptual idea for the programmers."),(0,r.kt)("li",{parentName:"ul"},"Ontology terms: to support the MIChI. "),(0,r.kt)("li",{parentName:"ul"},"Implementation can happen in ELNs and repositories, and behind the scene, you have the APIs, databases, and the file formats.")),(0,r.kt)("p",null,"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"),(0,r.kt)("h3",{id:"publication-with-chemotion"},(0,r.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g13276bf8c50_0_0"},"Publication with Chemotion")),(0,r.kt)("p",null,"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.\nIf the data is already published in journals, corresponding links can be added to the \u201cReference\u201d section."),(0,r.kt)("p",null,"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."),(0,r.kt)("h2",{id:"introduction-in-polymer-chemistry"},(0,r.kt)("a",{parentName:"h2",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g1321c6861e1_0_16"},"Introduction in Polymer Chemistry")),(0,r.kt)("h3",{id:"polymer-101"},"Polymer 101"),(0,r.kt)("p",null,"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\u2019t have those issues in the macromolecule. However, the information on the macromolecule level and the polymer level go hand in hand."),(0,r.kt)("p",null,"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."),(0,r.kt)("h3",{id:"naming-polymers"},"Naming Polymers"),(0,r.kt)("p",null,"It is challenging as different principles are followed. "),(0,r.kt)("ul",null,(0,r.kt)("li",{parentName:"ul"},"Source based naming: Starting from the monomer and adding poly in front of it. 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. ")),(0,r.kt)("h3",{id:"from-small-molecules-to-polymers---challenges-with-digitalization"},(0,r.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g13276bf8c50_0_10"},"From Small Molecules to Polymers - Challenges with Digitalization")),(0,r.kt)("ul",null,(0,r.kt)("li",{parentName:"ul"},"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. "),(0,r.kt)("li",{parentName:"ul"},"The repeating units in the product polymer can be controlled during the reaction, but such details are difficult to mirror in ELNs (such as ",(0,r.kt)("a",{parentName:"li",href:"https://www.chemotion.net/chemotionsaurus/index.html"},"Chemotion ELN"),"). "),(0,r.kt)("li",{parentName:"ul"},"The materials generated from polymers can undergo further procedures (post modifications) that are difficult to include in ELNs."),(0,r.kt)("li",{parentName:"ul"},"When it comes to polymers, we have neither standardized names, reaction information, sample structures, nor repositories entries with identifiers.")))}m.isMDXComponent=!0},1850:(e,t,i)=>{i.d(t,{Z:()=>a});const a=i.p+"assets/images/cycle-c19f6364ed4ff1e934d2956822756108.png"}}]); \ No newline at end of file diff --git a/assets/js/7b86b08b.ea1537a0.js b/assets/js/7b86b08b.ea1537a0.js new file mode 100644 index 0000000..5471449 --- /dev/null +++ b/assets/js/7b86b08b.ea1537a0.js @@ -0,0 +1 @@ +"use strict";(self.webpackChunkworkshops=self.webpackChunkworkshops||[]).push([[3736],{3905:(e,t,a)=>{a.d(t,{Zo:()=>p,kt:()=>h});var n=a(7294);function i(e,t,a){return t in e?Object.defineProperty(e,t,{value:a,enumerable:!0,configurable:!0,writable:!0}):e[t]=a,e}function r(e,t){var a=Object.keys(e);if(Object.getOwnPropertySymbols){var n=Object.getOwnPropertySymbols(e);t&&(n=n.filter((function(t){return Object.getOwnPropertyDescriptor(e,t).enumerable}))),a.push.apply(a,n)}return a}function o(e){for(var t=1;t=0||(i[a]=e[a]);return i}(e,t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(e);for(n=0;n=0||Object.prototype.propertyIsEnumerable.call(e,a)&&(i[a]=e[a])}return i}var s=n.createContext({}),m=function(e){var t=n.useContext(s),a=t;return e&&(a="function"==typeof e?e(t):o(o({},t),e)),a},p=function(e){var t=m(e.components);return n.createElement(s.Provider,{value:t},e.children)},d={inlineCode:"code",wrapper:function(e){var t=e.children;return n.createElement(n.Fragment,{},t)}},c=n.forwardRef((function(e,t){var a=e.components,i=e.mdxType,r=e.originalType,s=e.parentName,p=l(e,["components","mdxType","originalType","parentName"]),c=m(a),h=i,u=c["".concat(s,".").concat(h)]||c[h]||d[h]||r;return a?n.createElement(u,o(o({ref:t},p),{},{components:a})):n.createElement(u,o({ref:t},p))}));function h(e,t){var a=arguments,i=t&&t.mdxType;if("string"==typeof e||i){var r=a.length,o=new Array(r);o[0]=c;var l={};for(var s in t)hasOwnProperty.call(t,s)&&(l[s]=t[s]);l.originalType=e,l.mdxType="string"==typeof e?e:i,o[1]=l;for(var m=2;m{a.r(t),a.d(t,{assets:()=>s,contentTitle:()=>o,default:()=>d,frontMatter:()=>r,metadata:()=>l,toc:()=>m});var n=a(7462),i=(a(7294),a(3905));const r={sidebar_position:1},o="Workshop Overview",l={unversionedId:"polymer/overview",id:"polymer/overview",title:"Workshop Overview",description:"Date and Location",source:"@site/docs/polymer/overview.md",sourceDirName:"polymer",slug:"/polymer/overview",permalink:"/workshops/docs/polymer/overview",draft:!1,editUrl:"https://github.com/facebook/docusaurus/tree/main/packages/create-docusaurus/templates/shared/docs/polymer/overview.md",tags:[],version:"current",sidebarPosition:1,frontMatter:{sidebar_position:1},sidebar:"tutorialSidebar",previous:{title:"Minimum Information Standards in Polymer Chemistry",permalink:"/workshops/docs/category/minimum-information-standards-in-polymer-chemistry"},next:{title:"Related Links",permalink:"/workshops/docs/polymer/links"}},s={},m=[{value:"Date and Location",id:"date-and-location",level:2},{value:"Participants (Alphabetically)",id:"participants-alphabetically",level:2},{value:"Introduction",id:"introduction",level:2},{value:"Data Life Cycle",id:"data-life-cycle",level:3},{value:"NFDI4Chem Support for Data Publication",id:"nfdi4chem-support-for-data-publication",level:3},{value:"The Minimum Information on Chemistry Investigations (MIChI)",id:"the-minimum-information-on-chemistry-investigations-michi",level:3},{value:"Publication with Chemotion",id:"publication-with-chemotion",level:3},{value:"Introduction in Polymer Chemistry",id:"introduction-in-polymer-chemistry",level:2},{value:"Polymer 101",id:"polymer-101",level:3},{value:"Naming Polymers",id:"naming-polymers",level:3},{value:"From Small Molecules to Polymers - Challenges with Digitalization",id:"from-small-molecules-to-polymers---challenges-with-digitalization",level:3},{value:"Polymers Minimum Information",id:"polymers-minimum-information",level:2},{value:"Polymers Description - On The Way to MIChI",id:"polymers-description---on-the-way-to-michi",level:3},{value:"Polymers in Electronic Structure Editors",id:"polymers-in-electronic-structure-editors",level:2},{value:"ChemDraw",id:"chemdraw",level:3},{value:"Polymers in Electronic Lab Notebooks",id:"polymers-in-electronic-lab-notebooks",level:2},{value:"Future Discussions",id:"future-discussions",level:2}],p={toc:m};function d(e){let{components:t,...r}=e;return(0,i.kt)("wrapper",(0,n.Z)({},p,r,{components:t,mdxType:"MDXLayout"}),(0,i.kt)("h1",{id:"workshop-overview"},"Workshop Overview"),(0,i.kt)("h2",{id:"date-and-location"},"Date and Location"),(0,i.kt)("p",null,"Karlsruhe: 09.06.2022 - 10.06.2022"),(0,i.kt)("h2",{id:"participants-alphabetically"},"Participants (Alphabetically)"),(0,i.kt)("p",null,"Mr. Adam Basha, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-1760-6426"},"Prof. Albena Lederer"),", Mr. Alexander Grimm, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-7272-7140"},"Prof. Bradley Olsen"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-7456-1343"},"Prof. Christine Luscombe"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-6966-0814"},"Prof. Christoph Steinbeck"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-8028-4741"},"Dr. Christopher Klein"),", Ms. Claire Lin, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0003-1118-1970"},"Mr. Daniel D\xf6pping"),", Dr. Dominik Voll, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-7632-7112"},"Mr. Jonas Eichhorn"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0003-2968-1674"},"Ms. Leah McEwen"),", Mr. Lukas Siegwardt, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-6433-4419"},"Prof. Martina Stenzel"),", Ms. Melina Feldhof, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-8034-0667"},"Dr. Michael Deagen"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-7042-7606"},"Prof. Michael Meier"),", Ms. Michele Illmann, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0003-4220-571X"},"Dr. Nezha Badi"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-9513-2468"},"Dr. Nicole Jung"),", Ms. Noura Rayya, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-4562-9254"},"Prof. Patrick Theato"),", Ms. Pei-Chi Huang, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0002-7899-7192"},"Dr. Steffen Neumann"),", ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0003-1223-2434"},"Dr. Susanne Boye"),", Ms. Tasnim Mehzabin, ",(0,i.kt)("a",{parentName:"p",href:"https://orcid.org/0000-0001-8752-930X"},"Dr. Valerian Hirschberg"),"."),(0,i.kt)("h2",{id:"introduction"},"Introduction"),(0,i.kt)("h3",{id:"data-life-cycle"},(0,i.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_0"},"Data Life Cycle")),(0,i.kt)("p",null,(0,i.kt)("img",{alt:"Data Life Cycle",src:a(1850).Z,width:"1632",height:"910"}),"\nIn this cycle, the Electronic Lab Notebook (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."),(0,i.kt)("h3",{id:"nfdi4chem-support-for-data-publication"},(0,i.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_262"},"NFDI4Chem Support for Data Publication")),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},(0,i.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/2022/02/02/data-pledge-lets-lead-by-example-2/"},"Lead-by-example"),": We would like to collect datasets that are as complete as possible today using the tools developed in NFDI4Chem."),(0,i.kt)("li",{parentName:"ul"},(0,i.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/helpdesk/"},"NFDI4Chem helpdesk"),": It provide consulting on how to structure the data."),(0,i.kt)("li",{parentName:"ul"},(0,i.kt)("a",{parentName:"li",href:"https://www.nfdi4chem.de/index.php/event/workshop-fair-research-data-management-basics-for-chemists/"},"NFDI4Chem workshop series on RDM (Research Data Management)"),":\nWe provide talks and receive questions. Registration is open, and we have many events coming. The workshops (online) are open to all people, and internationalization is part of our mission.")),(0,i.kt)("h3",{id:"the-minimum-information-on-chemistry-investigations-michi"},(0,i.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g132bd33a3ce_1_161"},"The Minimum Information on Chemistry Investigations (MIChI)")),(0,i.kt)("p",null,"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."),(0,i.kt)("p",null,"We would like to provide our MIChI as:"),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},"Guidelines article: Useful for students and researchers."),(0,i.kt)("li",{parentName:"ul"},"Checklist for authors"),(0,i.kt)("li",{parentName:"ul"},"Data Model: A conceptual idea for the programmers."),(0,i.kt)("li",{parentName:"ul"},"Ontology terms: to support the MIChI. "),(0,i.kt)("li",{parentName:"ul"},"Implementation can happen in ELNs and repositories, and behind the scene, you have the APIs, databases, and the file formats.")),(0,i.kt)("p",null,"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"),(0,i.kt)("h3",{id:"publication-with-chemotion"},(0,i.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g13276bf8c50_0_0"},"Publication with Chemotion")),(0,i.kt)("p",null,"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.\nIf the data is already published in journals, corresponding links can be added to the \u201cReference\u201d section."),(0,i.kt)("p",null,"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."),(0,i.kt)("h2",{id:"introduction-in-polymer-chemistry"},(0,i.kt)("a",{parentName:"h2",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g1321c6861e1_0_16"},"Introduction in Polymer Chemistry")),(0,i.kt)("h3",{id:"polymer-101"},"Polymer 101"),(0,i.kt)("p",null,"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\u2019t have those issues in the macromolecule. However, the information on the macromolecule level and the polymer level go hand in hand."),(0,i.kt)("p",null,"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."),(0,i.kt)("h3",{id:"naming-polymers"},"Naming Polymers"),(0,i.kt)("p",null,"It is challenging as different principles are followed. "),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},"Source based naming: Starting from the monomer and adding poly in front of it. It is an easy way, but it doesn\u2019t always work and it is not always correct."),(0,i.kt)("li",{parentName:"ul"},"IUPAC, based on constitutional repeating units: IUPAC naming works only for simple polymers, but then it becomes very long."),(0,i.kt)("li",{parentName:"ul"},"Abbreviations and acronyms: They can be not clear for non polymer chemists."),(0,i.kt)("li",{parentName:"ul"},"Trade names are useful for narrow fields."),(0,i.kt)("li",{parentName:"ul"},"There are also rules for SMILES and big SMILES that are not much easy to use regularly. ")),(0,i.kt)("h3",{id:"from-small-molecules-to-polymers---challenges-with-digitalization"},(0,i.kt)("a",{parentName:"h3",href:"https://docs.google.com/presentation/d/18Iifpy29e8_T0kKRpGzD5XZqtmgB2AdR/edit#slide=id.g13276bf8c50_0_10"},"From Small Molecules to Polymers - Challenges with Digitalization")),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},"Small molecules can be analyzed by relatively simple methods, such as NMR, IR, and MS, but when they form a polymer or an oligomer, they need more difficult and specialized methods, such as SEC, MALDI-ToF, SEC/ESI MS."),(0,i.kt)("li",{parentName:"ul"},"The repeating units in the product polymer can be controlled during the reaction, but such details are difficult to mirror in ELNs (such as ",(0,i.kt)("a",{parentName:"li",href:"https://www.chemotion.net/chemotionsaurus/index.html"},"Chemotion ELN"),"). The same happens with nested polymers structures, which are very common."),(0,i.kt)("li",{parentName:"ul"},"The materials generated from polymers can undergo further procedures (post modifications) that are difficult to include in ELNs."),(0,i.kt)("li",{parentName:"ul"},"When it comes to polymers, we have neither standardized names, reaction information, sample structures, nor repositories entries with identifiers.")),(0,i.kt)("h2",{id:"polymers-minimum-information"},"Polymers Minimum Information"),(0,i.kt)("p",null,'Many MI are actually expanding to become "Maximum" standards and they are really extensive. This problem can be tackled by having several levels of mandations, e.i., mandatory, recommened, and optional. The ELN might be a great first data-entry spot where these levels can be tranlsated into flags. ELNs can also serve by collecting statistics on how people report their data, where all input fields can start as optional, and based on a certain suggested percentage of users reporting this data, it can become recommended or later mandatory. There remains the risk of people report random data when Forced to fill in the mandatory fields which they don\'t have.'),(0,i.kt)("p",null,"One point to keep in mind about MI is its dependency on the field, e.g., for battery science you might only care about ion connectivity where molecular weight might not be of concern. This can easily be noticed in the different journals. "),(0,i.kt)("h3",{id:"polymers-description---on-the-way-to-michi"},"Polymers Description - On The Way to MIChI"),(0,i.kt)("p",null,"There is some basic information that can be used to describe polymers and the procedures carried out to generate them. In the following table you can find a basic description of a polymer."),(0,i.kt)("table",null,(0,i.kt)("thead",{parentName:"table"},(0,i.kt)("tr",{parentName:"thead"},(0,i.kt)("th",{parentName:"tr",align:"center"},"Information"),(0,i.kt)("th",{parentName:"tr",align:"center"},"Details"))),(0,i.kt)("tbody",{parentName:"table"},(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Synthesis"),(0,i.kt)("td",{parentName:"tr",align:"center"},"method, yield, degree of polymerization")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Chemical identity"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Which polymer is this? What additives are present? Is there contamination?")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Morphology"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Amount of crystallinity (tacticity?), optical properties")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Molecular weight"),(0,i.kt)("td",{parentName:"tr",align:"center"},"M",(0,i.kt)("sub",null,"n"),", M",(0,i.kt)("sub",null,"w"),", etc. : Molecular weight distribution \xd0 = M",(0,i.kt)("sub",null,"w"),"/M",(0,i.kt)("sub",null,"n"))),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Solution behavior"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Viscosity, flow, gel")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Solution behavior"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Viscosity, flow, gel")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Thermal behavior"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Glass transition, melt and decomposition temperature, melt viscosity")),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Mechanical properties"),(0,i.kt)("td",{parentName:"tr",align:"center"},"Tensile strength, modulus, impact, creep, dimensional stability")))),(0,i.kt)("p",null,"And next you can find a basic description of a polymer generation process with its expected metadata. Most important ones are highlighted."),(0,i.kt)("table",null,(0,i.kt)("thead",{parentName:"table"},(0,i.kt)("tr",{parentName:"thead"},(0,i.kt)("th",{parentName:"tr",align:"center"},"Step"),(0,i.kt)("th",{parentName:"tr",align:"center"},"Sub-steps"))),(0,i.kt)("tbody",{parentName:"table"},(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Humans"),(0,i.kt)("td",{parentName:"tr",align:"center"},(0,i.kt)("ul",null,(0,i.kt)("li",null,"Idea"),(0,i.kt)("li",null,"Affiliation"),(0,i.kt)("li",null,"Partners"),(0,i.kt)("li",null,"Funding")))),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Planning"),(0,i.kt)("td",{parentName:"tr",align:"center"},(0,i.kt)("ul",null,(0,i.kt)("li",null,"Hypothesis"),(0,i.kt)("li",null,"Arrays"),(0,i.kt)("li",null,"Structures")))),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Synthesis"),(0,i.kt)("td",{parentName:"tr",align:"center"},(0,i.kt)("ul",null,(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"Method")),(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"Conditions")),(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"Repetition?")),(0,i.kt)("li",null,"Multiple steps?"),(0,i.kt)("li",null,"Online analytics"),(0,i.kt)("li",null,"Failure?"),(0,i.kt)("li",null,"Contamination")))),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Analytics"),(0,i.kt)("td",{parentName:"tr",align:"center"},(0,i.kt)("ul",null,(0,i.kt)("li",null,"Hypothesis"),(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"Instruments")),(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"Preparation")),(0,i.kt)("li",null,(0,i.kt)("strong",{parentName:"td"},"M",(0,i.kt)("sub",null,"w"))),(0,i.kt)("li",null,"Solubility"),(0,i.kt)("li",null,"Thermal"),(0,i.kt)("li",null,"Mechanical")))),(0,i.kt)("tr",{parentName:"tbody"},(0,i.kt)("td",{parentName:"tr",align:"center"},"Processing Application"),(0,i.kt)("td",{parentName:"tr",align:"center"},(0,i.kt)("ul",null,(0,i.kt)("li",null,"Prparation"),(0,i.kt)("li",null,"Additives"),(0,i.kt)("li",null,"Casting"),(0,i.kt)("li",null,"Extrusion"),(0,i.kt)("li",null,"Post-modification"),(0,i.kt)("li",null,"Lifecycle"),(0,i.kt)("li",null,"Recycling?"),(0,i.kt)("li",null,"Performance")))))),(0,i.kt)("h2",{id:"polymers-in-electronic-structure-editors"},"Polymers in Electronic Structure Editors"),(0,i.kt)("p",null,"There are several available electronic structure editors that can handle polymers and, from which, Chemotion ELN users can pick, including:"),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},"Ketcher"),(0,i.kt)("li",{parentName:"ul"},"Marvin "),(0,i.kt)("li",{parentName:"ul"},"ChemDraw"),(0,i.kt)("li",{parentName:"ul"},"HELM")),(0,i.kt)("h3",{id:"chemdraw"},"ChemDraw"),(0,i.kt)("ul",null,(0,i.kt)("li",{parentName:"ul"},"Most people in the workshop only use Chemdraw, but:"),(0,i.kt)("li",{parentName:"ul"},"It provides a wide span of functions which polymer chemists don\u2019t actually use."),(0,i.kt)("li",{parentName:"ul"},"It needs more documentation. "),(0,i.kt)("li",{parentName:"ul"},"It is not possible to define []",(0,i.kt)("sub",null,"x-y"),".")),(0,i.kt)("p",null,(0,i.kt)("img",{alt:"chemDraw1",src:a(2475).Z,width:"964",height:"596"}),"\n",(0,i.kt)("img",{alt:"chemDraw2",src:a(503).Z,width:"1044",height:"620"})),(0,i.kt)("h2",{id:"polymers-in-electronic-lab-notebooks"},"Polymers in Electronic Lab Notebooks"),(0,i.kt)("p",null,"On top of what the editors provide, ELNs can describe procceses as planned, ongoing, succeeded, failed. This becomes handy remembering the importance of maintaining failure results, which people might not be interested in publishing at the beginning, but these results are very important on their own to show others what actually works, and also for machine learning as better training comes with a mixed of good and bad data. This is still challenging when it comes to publications as reviewers might not be interested, and such results are usually not provided in the supporting material. We need to record what the polymer community finds useful and we can work on it day to day."),(0,i.kt)("p",null,"Furthermore, ELNs help in keeping notes on why you picked a certain parameter, e.g. why an experiment is done at a certain temperature, along with the random variables not thought of by the researcher, which they might miss recording."),(0,i.kt)("p",null,"When it comes to MI, ELNs can prevent the scenario of needing to report a certain mandatory parameter, but failing to do so as it wasn't recorded during the experiment. But more discussion is needed for MIs in ELNs, for instance, in addition to showing and describing the polymer, we still need to provide the dataset, the repeating units, and how they are linked because it is something you can\u2019t show in chemdraw and you need to describe in words, along with the application in mind, on which the polymer charectrisitcs depend. 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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 - +

- + \ No newline at end of file diff --git a/blog/first-blog-post/index.html b/blog/first-blog-post/index.html index b3ae081..032123a 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

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- + \ No newline at end of file diff --git a/blog/index.html b/blog/index.html index a5ac5d2..61bf207 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

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- + \ No newline at end of file diff --git a/blog/long-blog-post/index.html b/blog/long-blog-post/index.html index 5e1bf89..d64fd44 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.

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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

- + \ No newline at end of file diff --git a/blog/mdx-blog-post/index.html b/blog/mdx-blog-post/index.html index 424d0c2..0244bbc 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 1e23759..ea0b889 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 90fe8cb..69ebc1a 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 c491f15..0dc5524 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 cb718f0..49efeb0 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 a352c53..2ab4378 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 688e365..dd16ba0 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 9f3de62..608285e 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 01e7495..159dd68 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 81fcba4..99fd4c6 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 44d100d..2a07e8e 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 82fc6ae..35f98d7 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 807f361..336c3a3 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 fd81463..ea00b2a 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 f88fa18..a493fbc 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 579bee7..f8f4271 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 d1a32ea..3a80f52 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 90aa808..8c2bb2a 100644 --- a/docs/polymer/overview/index.html +++ b/docs/polymer/overview/index.html @@ -6,16 +6,17 @@ 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​

    • Lead-by-example: We would like to collect datasets that are as complete as possible today using the tools developed in NFDI4Chem.
    • NFDI4Chem helpdesk: It provide consulting on how to structure the data.
    • NFDI4Chem workshop series on RDM (Research Data Management): +In this cycle, the Electronic Lab Notebook (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.
    - +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, such as NMR, IR, and MS, but when they form a polymer or an oligomer, they need more difficult and specialized methods, such as SEC, MALDI-ToF, SEC/ESI MS.
    • 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 same happens with nested polymers structures, which are very common.
    • 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.

    Polymers Minimum Information​

    Many MI are actually expanding to become "Maximum" standards and they are really extensive. This problem can be tackled by having several levels of mandations, e.i., mandatory, recommened, and optional. The ELN might be a great first data-entry spot where these levels can be tranlsated into flags. ELNs can also serve by collecting statistics on how people report their data, where all input fields can start as optional, and based on a certain suggested percentage of users reporting this data, it can become recommended or later mandatory. There remains the risk of people report random data when Forced to fill in the mandatory fields which they don't have.

    One point to keep in mind about MI is its dependency on the field, e.g., for battery science you might only care about ion connectivity where molecular weight might not be of concern. This can easily be noticed in the different journals.

    Polymers Description - On The Way to MIChI​

    There is some basic information that can be used to describe polymers and the procedures carried out to generate them. In the following table you can find a basic description of a polymer.

    InformationDetails
    Synthesismethod, yield, degree of polymerization
    Chemical identityWhich polymer is this? What additives are present? Is there contamination?
    MorphologyAmount of crystallinity (tacticity?), optical properties
    Molecular weightMn, Mw, etc. : Molecular weight distribution Ð = Mw/Mn
    Solution behaviorViscosity, flow, gel
    Solution behaviorViscosity, flow, gel
    Thermal behaviorGlass transition, melt and decomposition temperature, melt viscosity
    Mechanical propertiesTensile strength, modulus, impact, creep, dimensional stability

    And next you can find a basic description of a polymer generation process with its expected metadata. Most important ones are highlighted.

    StepSub-steps
    Humans
    • Idea
    • Affiliation
    • Partners
    • Funding
    Planning
    • Hypothesis
    • Arrays
    • Structures
    Synthesis
    • Method
    • Conditions
    • Repetition?
    • Multiple steps?
    • Online analytics
    • Failure?
    • Contamination
    Analytics
    • Hypothesis
    • Instruments
    • Preparation
    • Mw
    • Solubility
    • Thermal
    • Mechanical
    Processing Application
    • Prparation
    • Additives
    • Casting
    • Extrusion
    • Post-modification
    • Lifecycle
    • Recycling?
    • Performance

    Polymers in Electronic Structure Editors​

    There are several available electronic structure editors that can handle polymers and, from which, Chemotion ELN users can pick, including:

    • Ketcher
    • Marvin
    • ChemDraw
    • HELM

    ChemDraw​

    • Most people in the workshop only use Chemdraw, but:
    • It provides a wide span of functions which polymer chemists don’t actually use.
    • It needs more documentation.
    • It is not possible to define []x-y.

    chemDraw1 +chemDraw2

    Polymers in Electronic Lab Notebooks​

    On top of what the editors provide, ELNs can describe procceses as planned, ongoing, succeeded, failed. This becomes handy remembering the importance of maintaining failure results, which people might not be interested in publishing at the beginning, but these results are very important on their own to show others what actually works, and also for machine learning as better training comes with a mixed of good and bad data. This is still challenging when it comes to publications as reviewers might not be interested, and such results are usually not provided in the supporting material. We need to record what the polymer community finds useful and we can work on it day to day.

    Furthermore, ELNs help in keeping notes on why you picked a certain parameter, e.g. why an experiment is done at a certain temperature, along with the random variables not thought of by the researcher, which they might miss recording.

    When it comes to MI, ELNs can prevent the scenario of needing to report a certain mandatory parameter, but failing to do so as it wasn't recorded during the experiment. But more discussion is needed for MIs in ELNs, for instance, in addition to showing and describing the polymer, we still need to provide the dataset, the repeating units, and how they are linked because it is something you can’t show in chemdraw and you need to describe in words, along with the application in mind, on which the polymer charectrisitcs depend.

    Future Discussions​

    • What is the Minimum Information in polymer synthesis?

    • What is the Minimum Information in structural characterization?

    • What is the Minimum Information in property characterization?

    • What is the most suitable structure editor for polymerstool?

    • Can all editors mentioned in this overview be used adequately?

    • What definitions are necessary in ELN/for documentation?

    + \ No newline at end of file diff --git a/docs/standard-formats/links/index.html b/docs/standard-formats/links/index.html index ccd9d4f..1485331 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 67dc870..c97d408 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

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    - + \ No newline at end of file diff --git a/markdown-page/index.html b/markdown-page/index.html index 678e502..ae2d290 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

    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.

    Archive

    Archive

    2019

    2021