Funded by he Eu opean Union unde he G an Ag eemen 101091464. Views and opinions exp essed a e
howe e hose o he au ho (s) only and do no necessa ily e lec hose o he Eu opean Union o Eu opean
Heal h and Digi al Execu i e Agency (HaDEA). Nei he he Eu opean Union no he g an ing au ho i y can be held
esponsible o hem.
Sus ainable su ace p o ec ion by glass-like
hyb id and bioma e ials coa ings
Deli e able D3.1
Knowledge and da a exchange in as uc u e
speci ica ions
Deli e able In o ma ion
Responsible pa ne :
7P9-SI
Wo k package No and
Ti le:
WP3: Compu a ional Tools o he SSbD o Coa ing Ma e ials
Con ibu ing pa ne (s):
7P9-DE, PQSAR, CNR
Dissemina ion le el1:
PU
Type:
R
Due da e:
31 Decembe 2023
Submission da e:
22 Decembe 2023
Ve sion:
V1.1
1
PU = PUBLIC ully open ((wa ning) au oma ically pos ed online on he P ojec Resul s pla o ms)
SEN = Sensi i e — limi ed unde he condi ions o he G an Ag eemen
EUCl = EU classi ied unde Decision 2015/444
Re . A es(2023)8839591 - 22/12/2023
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Sus ainable su ace p o ec ion by glass-like hyb id and bioma e ials coa ings
D3.1: Knowledge and da a exchange in as uc u e speci ica ions
P ojec P o ile
P og amme
Ho izon Eu ope
Call
HORIZON-CL4-2022-RESILIENCE-01
Topic
HORIZON-CL4-2022-RESILIENCE-01-23: Sa e and sus ainable by design
chemicals and ma e ials (RIA)
Numbe
101091464
Ac onym
BIO-SUSHY
Name
Sus ainable su ace p o ec ion by glass-like hyb id and bioma e ials coa ings
S a Da e
1 Janua y 2023
Du a ion
48 mon hs
Type o ac ion
HORIZON Resea ch and Inno a ion Ac ions
G an ing au ho i y
Eu opean Heal h and Digi al Execu i e Agency
P ojec Coo dina o
MATERIA NOVA
Documen His o y
Ve sion
Da e
En i y
Rema ks
1.0
28 No embe 2023
7P9
Ini ial e sion
1.1
7 Decembe 2023
PQSAR, CNR, MANO, AXIA,
RESCOLL, SiKEMIA, ZSI
In eg a ion o
pa ne commen s
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
Publishable Summa y
This epo desc ibes he da a collec ion, cu a ion, managemen and sha ing in as uc u e o he
BIO-SUSHY p ojec . The sys em is suppo ing s o age and FAIRi ica ion o all esea ch ou pu s
(sampling plans, s udy designs,
in i o
and
in silico
me hod speci ica ions, p o ocols, SOPs, and he
da a c ea ed, as well as guidelines, epo s, aining ma e ials and publica ions),
i.e.
making hem
Findable, Accessible, In e ope able and Re-usable, o in e nal knowledge exchange be ween BIO-
SUSHY WP2, WP3 and WP4 pa ne s and inally o long- e m s o age and public sha ing. I is assis ing
he planning o he p epa a ion o he coa ings and he expe imen al and compu a ional sa e y and
sus ainabili y assessmen o he use cases and he o ganisa ion o he complex sample and
in o ma ion low be ween pa ne s and wo k packages equi ed du ing hei execu ion. This is
achie ed by he combina ion o ou da a managemen ools, he BIO-SUSHY Regis y, he ins ance
map ool, he BIO-SUSHY Google Sha ed D i e and he da a collec o , oge he p o iding he
in as uc u e o he cus omised BIO-SUSHY da a lake. While he i s h ee a e ocusing on he F
(Findable) and A (Accessible) in he o m o a one-s op shop o all in o ma ion as well as a isual
ep esen a ion o he links be ween di e en esea ch ou pu s, he ou h is os e ing he I
(In e ope able) and R (Re-usable) by p o iding au oma ed wo k lows o ansla e he (me a)da a as
p o ided by he pa ne s in o compu e -ac ionable iles ollowing he ha monised BIO-SUSHY da a
schema designed o ul il equi emen s om da a p oduce s o WP2 (s a ing ma e ial
cha ac e isa ion and p oduc ion p ocesses), WP3 ( unc ional and oxici y p edic ions) and WP4
(haza d and exposu e es ima ion) as well as da a use s om WP4 (sa e y and li e cycle assessmen ).
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
Table o Con en s
Lis o Figu es ................................................................................................................................................ 5
Table o Abb e ia ions ................................................................................................................................. 6
1. Objec i es .............................................................................................................................................. 7
2. Da a gene a ion in BIO-SUSHY ............................................................................................................ 7
3. Knowledge collec ion and ans e wi hin and be ween wo k packages ......................................... 9
4. Da a li ecycle and (me a)da a shephe ding ..................................................................................... 11
5. Indexing he da a lake: he BIO-SUSHY Regis y ............................................................................. 14
6. S uc u ing he da a lake: ins ance maps o design and documen complex s udies ................. 17
7. Filling he da a lake: (me a)da a ha monisa ion and en ichmen ................................................. 19
7.1. (Me a)da a comple eness .......................................................................................................... 19
7.2. Da a collec o .............................................................................................................................. 20
8. Conclusions ........................................................................................................................................ 25
9. Re e ences .......................................................................................................................................... 27
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Lis o Figu es
Figu e 1: Illus a ed PERT-cha o he BIO-SUSHY P ojec s uc u e, indi idual wo k packages (WPs)
and he wo k low and dependencies be ween hem. .............................................................................. 9
Figu e 2: Da a managemen concep in which all da a om expe imen , compu a ional app oaches
and public esou ces is in eg a ed o build he da a lake used as inpu o da a-d i en modelling o
guide he SSbD decisions o he de elopmen o he new coa ings as well as o p epa e uploading
o public da abases. .................................................................................................................................. 10
Figu e 3: Fi e phases o he da a managemen li e cycle. In con as o o he depic ions whe e
FAIRi ica ion is a six h phase, FAIRi ica ion in BIO-SUSHY is s a ing in he Plan & Design phase and
hen con inues h oughou all o he phases con inuously enhancing he FAIRness o he da a (on-
he- ly FAIR). ............................................................................................................................................... 12
Figu e 4: Sc eensho o he BIO-SUSHY Regis y showing ou esou ces (1 ma e ial, 2 p o ocols and
one da a ile). ............................................................................................................................................. 15
Figu e 5: Sc eensho o he high-le el desc ip ion o a BIO-SUSHY ma e ial esou ce o a s a ing
ma e ial. ..................................................................................................................................................... 15
Figu e 6: Sc eensho o he high-le el desc ip ion o a BIO-SUSHY ma e ial esou ce o a RESCOLL
o mula ion. ............................................................................................................................................... 16
Figu e 7: Sc eensho o an ins ance map ep esen ing he mixing p ocedu e o he s a ing
ma e ials as he i s s ep o c ea ing coa ings o he hyb id coa ings on glass con aine s o
cosme ic applica ions use case. ............................................................................................................... 18
Figu e 8: Sc eensho o an ins ance map ep esen ing he ea ly planning s age o he sa e y and
sus ainabili y e alua ion o coa ings........................................................................................................ 18
Figu e 9: Pa o he ha monised BIO-SUSHY (me a)da a schema used o desc ibe s a ing ma e ials.
.................................................................................................................................................................... 20
Figu e 10: Da a shee o a RESCOLL coa ing o mula ion wi h in o ma ion on he s a ing ma e ials
and concen a ions. .................................................................................................................................. 21
Figu e 11: Wo k low o ex ac in o ma ion on he s a ing ma e ials om da a iles on coa ing
o mula ions p o ided by RESCOLL as well as public webse ices. ...................................................... 22
Figu e 12: RESCOLL coa ing da a in JSON o ma s uc u ed acco ding o he ha monised BIO-
SUSHY (me a)da a schema. ...................................................................................................................... 23
Figu e 13: Wo k low o en ich RESCOLL coa ing da a wi h p ocess in o ma ion, physicochemical
cha ac e isa ion and haza d p edic ions using QSAR models p o ided by PQSAR. ........................... 24
Figu e 14: Compa ison o he concen a ions o s a ing ma e ials in wo RESCOLL coa ings using
au oma ed da a ex ac ion om he ha monised (me a)da a iles. ..................................................... 25
Figu e 15: BIO-SUSHY in as uc u e o expe imen planning, da a collec ion, ha monisa ion,
s o ing and sha ing. .................................................................................................................................. 26
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
Table o Abb e ia ions
Abb e ia ion
De ini ion
FAIR
Findable, Accessible, In e ope able and Re-usable
FAIR4RS
FAIR o Resea ch So wa e
PFAS
Pe - and Poly luo oalkyl Subs ances
SSbD
Sa e and Sus ainable by Design
LCA
Li e Cycle Assessmen
FIP
FAIR Implemen a ion P o iles
PARC
Pa ne ship o he Assessmen o Risks om Chemicals
WPx
Wo k Package x
KMT
Knowledge Managemen T ansla o s
ELN
Elec onic Lab No ebook
LIMS
Labo a o y In o ma ion Managemen Sys em
JSON
Ja aSc ip Objec No a ion
SOP
S anda d Ope a ing P ocedu e
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
1. Objec i es
As a pa o i s open science philosophy, BIO-SUSHY is implemen ing high quali y knowledge and da a
managemen i s o in e nal use and hen public sha ing. I is using s a e-o - he-a da a sha ing
concep s, app oaches and ools join ly de eloped oge he wi h he MACRAMÉ p ojec . I is imp o ing
esea ch ou pu /da a documen a ion owa ds ull implemen a ion o he FAIR1 ( indable, accessible,
in e ope able and e-usable) and FAIR o Resea ch So wa e2 (FAIR4RS) p inciples aligned wi h and
ex ending communi y s anda ds. This epo desc ibes he ini ial e sion o his da a managemen
sys em consis ing o he BIO-SUSHY Regis y as he cen al in o ma ion access poin , a isualisa ion
ool (ins ance map) o he planning o in o ma ion lows, and au oma ed wo k lows o da a
ha monisa ion and en ichmen (da a collec o ). These implemen he concep o on- he- ly
FAIRi ica ion enhancing he da a managemen quali y a he pa ne ins i u ions keeping he
es ablished expe imen al wo k lows in ac o easy adop ion. New da a equi emen s iden i ied while
p og essing he use cases is con inuously add essed. (Me a)da a comple eness is imp o ed by
en iching he pa ne -speci ic (me a)da a epo ing o ma s and e-in eg a ing he upda ed iles as
new e sions o he da a in he Regis y.
2. Da a gene a ion in BIO-SUSHY
The de elopmen o new coa ings eplacing PFAS componen s is based and guided by he SSbD
me hodology conside ing he en i e li e cycle and alue chain o he new p oduc s. To his pu pose,
3 use cases ha e been designed o p o ide compe i i e coa ing solu ions wi h lowe oxici ies and
en i onmen al oo p in s as PFAS al e na i es. Success ul execu ion o he cases equi es
in e disciplina y esea ch in e linking compu a ional modelling, SSbD me hodology and ma e ial
de elopmen , in an i e a i e ca ousel app oach, wi h key nodes o inno a ion.
Du able wa e - and oil- epellen p ope ies o he use case coa ings a e being achie ed by:
1. Bio-based he moplas ic powde coa ing o mula ions o ood ay applica ion: BIO-SUSHY
coa ings will be applied on o cellulosic ib e ma , by sp ay o powde deposi ion, which will
u he unde go a cu ing p ocess (mel ing o he moplas ic powde o cu ing o hyb id sol-gel
coa ing). D y powde applica ion on o cellulosic ood ays is done by elec os a ic powde
sp aying o al e na i e elec ic ield powde applica ion p ocesses. Mel ing and ilm o ma ion
is ca ied ou by in a edo ho calende ing. A e cooling, he ma is he mo o med (be ween
120°C and 180°C o 1 second) o a 3D shape (e.g. ood ay) using an inno a i e “d y moulded
ib e me hod,” ins ead o using he s anda d “we pulp” p oduc ion me hod whe e wa e ac s
as he main ca ie o ib es o he mould.
2. Hyb id wa e -based coa ings, based on sol-gel wi h high con en o o ganics o p o ide highly
lexible laye s compa ible wi h ex ile applica ions: The p ecu so -syn hesised sol-gels, along
wi h unc ional chemicals, will be deposi ed on o ex ile ab ics in one s ep by padding. This is
a dipping p ocedu e whe e excess o mula ion is squeezed ou by he olle s om he ex ile
ab ics and hen cu ed in an o en o by UV p ocesses. This me hod allows he liquid
o mula ion o pene a e be ween he ib e in he ab ic. The main go e ning ac o s in he
pad-coa ing p ocess a e (a) he na u e o he ex ile subs a e, (b) subs a e speed, (c) su ace
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
ension and iscosi y o he o mula ion, (d) d y con en and (e) nip p essu e and he speed o
he oll coa e .
3. Hyb id coa ings on glass con aine s o cosme ic applica ions based on sol-gel wi h high
con en in ino ganic pa o p o ide imp o ed sc a ch, he mal and chemical esis ance: Inne
applica ion o cosme ic glass con aine s allows o unsu e quali y, and comple e a ailabili y o
he p oduc s and con en a e p o ec ed and made o las longe . Hyb id coa ings will be
applied by inne sp ay using long nozzle and small sp ay head ollowed by pos -cu ing. Using
glass-like sol-gel echnology o coa ing, wi h an emphasis on mechanical du abili y and low
adhesion o luids, will help he aspec s o euse as End-o -li e scena io.
The aim o he p ojec is, besides he de elopmen o high-pe o mance coa ings desc ibed so a , o
in eg a e sa e y and sus ainabili y conside a ions ollowing he SSbD amewo k in o e e y s age o
he ma e ial de elopmen s age o minimise oxici y and en i onmen al impac o he new p oduc s.
The BIO-SUSHY SSbD app oach is, hus, composed o he ollowing asks:
• P oduc ion o sol-gel p ecu so s including hyd ophobic addi i es and unc ional linke s, pa ly
biobased, o se e as s a ing ma e ials o he coa ings o o su ace unc ionalisa ion
(SiKEMIA)
• Op imisa ion o he o mula ions and co esponding he moplas ic powde coa ing (WoodK+)
and hyb id coa ings om sol-gel echnologies (MANO, RESCOLL and IFTH).
• Physicochemical pe o mance es ing (WoodK+, MANO, RESCOLL, IFTH)
• Compu a ional op imisa ion o unc ionali y (CNR, PQSAR)
• Occupa ional exposu e e alua ion (ITENE)
• Human and en i onmen al oxicology es ing (UNIVLEEDS, ITENE, RESCOLL, MANO)
• Compu a ional da a gap illing o physico-chemical cha ac e isa ion, human and
en i onmen al isk assessmen (PQSAR, CNR)
• En i onmen al and social li e-cycle assessmen (MANO, WOODK+, IFTH, RESCOLL)
• Up-scaling and alida ion (MANO, WOODK+, RESCOLL and IFTH)
• Pe o mance/SSbD and social accep ance e alua ion (ECOZEMA, ZSI)
• S akeholde consul a ion in he con ex o he alue chain analysis (ZSI).
These asks a e no execu ed sequen ially bu , a he same ime, implemen impo an eedback
loops, achie ing he ansi ion om sa e y and sus ainabili y assessmen o inal p oduc s o
gua an eeing sa e y and sus ainabili y o he inal p oduc by in eg a ing hese c i e ia in o he design
p ocess.
I is clea ha he lis abo e is no desc ibing he comple e BIO-SUSHY p ojec , and his was also no
he goal. Ins ead, i is mean o show he many playe s in ol ed in da a p oduc ion wi h many
dependencies on da a p o ided by o he pa ne s used as inpu o downs eam da a gene a ion,
analysis and decision making. Fo example, physicochemical da a on he s a ing ma e ial ei he
collec ed by he coa ing de elope s o p edic ed by da a-d i en o physics-based modelling
app oaches a e needed o selec ion o he human and eco ox es ba e y, occupa ional exposu e
es ima ion as well as en i onmen al and social li e cycle assessmen (LCA). All his in o ma ion will
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
hen be in eg a ed in o he SSbD e alua ion o he p oduc s, which hen guides new op imisa ion
cycles o he o mula ions, p oduc ion echniques, and scale up. This need o in ensi e and imely
knowledge exchange be ween pa ne s bu especially also be ween WPs was en isioned a p oposal
s age, isualised by showing WP2, WP3 and WP4 as a highly in e linked, insepa able g oup in he WP
o e iew (see Figu e 1), and acknowledged by b inging in a pa ne (7P9) speci ically o coo dina ing
da a ha monisa ion and sha ing and p o iding new ools o planning o he complex ma e ial and
da a lows, knowledge exchange, and cen alised da a acking, managemen and s o age.
Figu e 1: Illus a ed PERT-cha o he BIO-SUSHY P ojec s uc u e, indi idual wo k packages (WPs) and he
wo k low and dependencies be ween hem.
3. Knowledge collec ion and ans e wi hin and be ween
wo k packages
As desc ibed in he p e ious chap e , many pa ne s a e gene a ing o ( e-)using da a and
in o ma ion o many di e en ypes. These a e coming om documen a ion o o mula ion and
coa ing p ocesses including impo an p oduc ion pa ame e s, chemical da a shee s and supply
chain in o ma ion o s a ing ma e ials ( o sa e y assessmen and LCA), in o ma ion on p oduc ion
si es ( o occupa ional exposu e assessmen s), sa e y dossie s including da a om simila chemicals
and ma e ials, li e-cycle in en o ies and hen, he compu a ional and sa e y es ing me hods
de eloped by and applied in BIO-SUSHY. To be e-usable by o he p ojec pa ne s, he sha ed
in o ma ion needs o include mo e han he da a (numbe s) pe se bu needs o be accompanied by
s udy designs ansla ing needs in o ac ions, me hod speci ica ions desc ibing he measu emen
p inciples, p o ocols and s anda d ope a ing p ocedu es (SOP), and clea p o enance ails o he
o igin o he da a. Da a o be sha ed includes no only da a gene a ed o he inal coa ing o he
h ee use cases bu e e y p oduced da a poin wi h hei speci ic p o ocols om ea ly de elopmen ,
calib a ion, and con ol measu emen s o documen in eg a ion o all aspec s ( unc ionali y,
economical alidi y, sa e y, sus ainabili y) in he de elopmen cycles acco ding o he SSbD
F amewo k.
To enable such a e y in ense mul i-way exchange o in o ma ion and knowledge, a cus omised da a
in as uc u e is needed, which pu s WP3 wi h i s ask o coo dina e da a ha monisa ion, cen al da a
s o age and suppo o he pa ne s in p epa ing da a o e-use in he cen e o he p ojec . A he
momen , he e is no ou -o - he-box da a sys em a ailable p o iding he unc ionali y and lexibili y
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Figu e 6: Sc eensho o he high-le el desc ip ion o a BIO-SUSHY ma e ial esou ce o a RESCOLL
o mula ion.
Fo ma s, in which he ac ual esou ces a e p epa ed, a y om one pa ne o ano he . Fo example,
me hod desc ip ions and p o ocols/SOPs a e o en a ailable as ex documen s (Mic oso Wo d,
Google docs o pd ) while da a is p o ided as sp eadshee s (Mic oso Excel). Howe e , some
pa ne s also use elec onic lab no ebooks (ELN) and au oma ic da a cap u ing wo k lows o
p op ie a y ile o ma s. As explained abo e, a his ea ly s age o he p ojec , i is mos impo an o
no cause ime delays by no sha ing (me a)da a be ween pa ne s and wo k packages. The e o e,
ins ead o o cing all esou ces in o a p ede ined empla e, he Regis y suppo s all hese di e en
epo ing s yles. Use cases can s a discussing esul s on his basis wi h missing echnical
in e ope abili y eplaced by human in e ac ions and discussions. To p o ide he needed lexibili y, a
esou ce is jus speci ied by an URL, which in many cases links o a olde in he BIO-SUSHY Google
Sha ed D i e bu could also edi ec o e.g. a page o an ELN. Using he paid Google se ice ins ead
o he ee e sion p o ides highe da a secu i y and access es ic ions including en o cing he
hos ing o he da a on Eu opean se e s.
BIO-SUSHY WP2, WP3 and WP4 pa ne s ha e s a ed popula ing he Regis y wi h in o ma ion
speci ically on s a ing ma e ials, o mula ions, sa e y in o ma ion ex ac ed om chemical da a
shee s as well as on p e ious / p elimina y expe imen s. In his way, he s a us o da a managemen
a each pa ne , used managemen ools, ile o ma s and da a comple eness a e documen ed in
hese examples. This is now being used o iden i y commonali ies in da a documen a ion, o de ine
minimal da a and me ada a o be epo ed o each ype o esea ch ou pu and ind (me a)da a gaps
hinde ing he euse o he da a in e nally and la e public sha ing. Based on his analysis,
ecommenda ions o imp o emen s o da a managemen a each pa ne o ill he iden i ied gaps
a e being sugges ed, ha monised (me a)da a schemas and da a ans e o ma s a e p oposed and
aligned o communi y s anda ds, s ill allowing lexibili y o adap o speci ic da a ypes. Mappings
be ween he da a schemas used in e nally by a pa ne o hese ha monised ans e o ma s and
semi-au oma ic da a ans o ma ion p ocedu e a e being c ea ed and a e desc ibed in Sec ion 7.
This imp o emen o he da a managemen p ac ices will con inue h oughou he p ojec and will
inally gene a e da a o highes FAIRness le els o public sha ing. E en i his ep esen s a majo shi
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D3.1: Knowledge and da a exchange in as uc u e speci ica ions
in he way da a o la ge p ojec conso ia is managed, high quali y and compu e ac ionabili y will be
achie ed wi h li le changes in he pa ne -in e nal wo k lows wi h espec o used da a managemen
ools and o ma s and wi h manual da a ans o ma ion limi ed o he absolu e minimum.
6. S uc u ing he da a lake: ins ance maps o design and
documen complex s udies
Besides high-le el da a documen a ion and easy access
ia
he BIO-SUSHY Regis y, he complex
design o he use cases and he ela ed expe imen al wo k lows pu s addi ional demands on he
knowledge ans e wi h espec o showing he links be ween esou ces and he ( i ual) low o da a
bu also physical ans e o ma e ials and samples be ween wo k packages and pa ne s. Ins ance
maps ha e been success ully applied o such pu poses and a e now in e aced wi h he BIO-SUSHY
Regis y o no only isualise he wo k lows bu also gi e di ec access o he da a.
Ins ance maps we e i s used as o ganisa ional s uc u e in he da a cu a ion e o s o he NIKC
(NanoIn o ma ics Knowledge Commons); hey enable use s o ollow nanoma e ial ans o ma ions,
while cap u ing necessa y me ada a. An ins ance is de ined as he nanoma e ial in a medium a a
speci ic momen in ime. An ins ance map hen ep esen s a low cha o he nanoma e ial a e
ep esen ed as a di ec ed, o en ee-like g aph buil ou o nodes connec ed by edges ep esen ed
as a ows o show he di ec ionali y. To suppo he quick gene a ion o such maps, a speci ic
so wa e ool was de eloped in he NanoCommons p ojec and in eg a ed in o he da a managemen
in as uc u e7. The ool in oduced a couple o modi ica ions and new ea u es:
1. Besides he i e node ca ego ies (ins ance, ma e ial, medium, p ope y, and supplemen a y)
o he o iginal app oach, ans o ma ion p o ocol nodes explici ly desc ibing he p ocesses
leading om one ins ance o he nex , p o ocols/SOP nodes o expe imen al de ails and da a
nodes we e added.
2. In o ma ion esou ces can be associa ed wi h each node.
These new ea u es make ins ance maps an op imal planning and moni o ing ool o he
expe imen al wo k by isualising he BIO-SUSHY use cases o pa s o hem like mixing he s a ing
ma e ials (Figu e 7) o in o ma ion in eg a ed in he SSbD assessmen (Figu e 8) by showing ma e ial
lows and dependencies o expe imen s.
Nodes can be linked o he esou ces in he Regis y p o iding s uc u e o he many esou ces e.g.
associa ed wi h a use case, gi ing easy access o all in o ma ion needed o s a he nex phase o he
s udy, and in his way, suppo ing he managemen o he s udies and o he o e all p ojec . Planning
o he expe imen al wo k and wo k lows using he ool has been s a ed as a se ies o co-c ea i e
aining sessions esul ing in pa ial ins ance maps as show in he examples, which a e now u he
e ined and illed wi h / linked o he gene a ed Regis y esou ces.
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Figu e 7: Sc eensho o an ins ance map ep esen ing he mixing p ocedu e o he s a ing ma e ials as he
i s s ep o c ea ing coa ings o he hyb id coa ings on glass con aine s o cosme ic applica ions use case.
Figu e 8: Sc eensho o an ins ance map ep esen ing he ea ly planning s age o he sa e y and sus ainabili y
e alua ion o coa ings.
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7. Filling he da a lake: (me a)da a ha monisa ion and
en ichmen
As desc ibed in Sec ion 4, FAIR da a sha ing equi es ha monisa ion o da a o achie e
in e ope abili y, bu cu en lab wo k lows a e no de eloped a ound s anda dised da a exchange
o ma s. Ins ead, hey use cus omised iles o ELNs / labo a o y in o ma ion managemen sys ems
(LIMS) wi h cus omised da a models. BIO-SUSHY is no di e en wi h e.g. RESCOLL using an in e nal
LIMS while o he pa ne s use Excel-based da a analysis and s o age. Comple ely changing he da a
s o age o ma s wi hin pa ne o ganisa ions o be based on a common s anda d is no easible and,
e en mo e impo an , no sensible since i would equi e e aining pe sonnel jus o his p ojec
and would emo e he lexibili y om he lab wo k lows o epo all impo an pa ame e s, wi hou
making he da a model unmanageably complex. Da a epo ing empla es we e p oposed o
(nano)ma e ials in he pas 7, which expec ed some s anda d me ada a o be illed in oge he wi h
he da a. Howe e , one could a gue ha ha monisa ion and in e ope abili y equi e in p inciple only
ha he (me a)da a is epo ed in a digi al o m bu no which speci ic s uc u e is used. The FAIR
p inciple acco dingly only equi es ha he da a is epo ed acco ding o domain-ag eed communi y
s anda ds. As hese s anda ds a e well documen ed, ansla ing om one o ano he is possible
simila ly o ansla ing languages. BIO-SUSHY is aking he idea e en u he and accep s cus omised
pa ne -speci ic iles. To achie e ha monisa ion and in e ope abili y, hese iles ha e in mos cases
s ill o be imp o ed o 1) gua an ee ha all equi ed me ada a is a ailable o make he da a
unde s andable o o he s (ei he as pa o he modi ied (me a)da a ile o as accompanying
me ada a iles) and 2) he da a s uc u e in he (me a)da a ile is documen ed o allow mapping o
da a be ween di e en me ada a schemas ( he o iginal pa ne -speci ic schema and a ha monised
BIO-SUSHY schema).
7.1. (Me a)da a comple eness
(Me a)da a comple eness in BIO-SUSHY is, on one hand, de ined by he da a equi emen s o he
p ojec -in e nal da a use s. Howe e , o inal public sha ing o he da a wi hou addi ional manual
e o , i.e. on- he- ly FAIRi ica ion, c oss-discipline and communi y speci ic (me a)da a equi emen s
(minimal epo ing checklis s and s anda ds) ha e also o be conside ed om he s a . The la e is
achie ed by consul ing me ada a s anda ds endo sed by he FAIR communi y and ele an scien i ic
communi ies and selec ion o he mos app op ia e ones guided by he da a shephe d. Fo example,
bibliog aphic and da a p o enance me ada a equi emen s can be aken om di e en web
s anda ds and da a se ices (e.g. Da aCi e, schema.o g and bioschemas.o g, DDI). Again, i is
impo an ha he BIO-SUSHY solu ion p o ides he in o ma ion eques ed by he (minimal)
in o ma ion s anda ds, bu i does no necessa ily need o ollow he exac same o ma o e en da a
s uc u e. In his way, mul iple s anda ds can be combined, e.g. i hey a e missing some bu no he
same me ada a ields conside ed essen ial by BIO-SUSHY. Addi ionally, s anda ds can also be eused
only pa ly i only subs uc u es o he comple e da a schema a e ele an (e.g. he ields ela ed o
au ho s, o igin and suppo ing ci a ion o he Da aCi e schema bu no necessa ily unding).
Comple eness wi h espec o all he da a usages in BIO-SUSHY is cu en ly es ablished by collec ing
he da a equi emen s om WP3 wi h espec o inpu gene a ion o modelling and simula ions and
WP4 wi h espec o oxici y es ing, occupa ional exposu e es ima ion and (social) LCA and mapping
hem on o da a p o ision om WP2 and WP3. Since much o he me ada a is needed o mul iple
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applica ions and can come om mul iple sou ces (expe imen al s. compu a ional, speci ic pa ne s
o he di e en use cases), da a exchange needs a e i s discussed in he use cases o e en be ween
indi idual pai s o g oups o pa ne s. Howe e , he esul s o his me ada a scoping exe cise a e
hen combined in o one cen al and global da a model so ha da a use s can check i a speci ic
(me a)da a ield is al eady planned o be collec ed, by whom and using which me hod and da a
p oduce s do no ha e o send he same da a mul iple imes o di e en da a use s and po en ially
in di e en o ma s. A pa o an ea ly e sion o his ha monised BIO-SUSHY da a schema is shown
in Figu e 9, using he isualisa ion capaci y o he ins ance map ool o demons a e he s uc u e
be ween di e en (me a)da a poin s. In addi ion, a JSON ile showing exac ly he same s uc u e is
main ained, which builds he basis o he compu e -ac ionable documen a ion o he BIO-SUSHY
da a model. JSON has he ad an age ha he s uc u e can easily be amended and locally e-
s uc u ed o in eg a e new equi emen s ha show up du ing u he p og ession o he use cases.
Addi ionally, he da a model documen a ion can be u he en iched by including in o ma ion on he
expec ed da a ype, ela ionships be ween da a en ies, and e en anno a ion wi h on ology e ms
essen ial o in eg a ing BIO-SUSHY da a in o he seman ic amewo k o he ma e ials da a
ecosys em. Combined wi h he da a collec o desc ibed in he nex subsec ion, which is used o
ex ac ing da a om pa ne -speci ic iles, his se up p o ided he lexibili y o gene a e he i s
e sions o he da ase s now and can be used o upda e hese au oma ically, when imp o emen s in
da a comple eness and/o da a documen a ion/anno a ion a e eques ed by he da a p o ide s o
use s.
Figu e 9: Pa o he ha monised BIO-SUSHY (me a)da a schema used o desc ibe s a ing ma e ials.
7.2. Da a collec o
To educe he ime in es ed in o da a managemen and ha monisa ion by he da a p o ide s, he
da a collec o so wa e lib a y is being de eloped by 7P9. This lib a y is used o ex ac da a om
pa ne -speci ic da a iles, ansla e he da a acco ding o he ha monised BIO-SUSHY da a schema,
and en ich he da a by que ying public se ices. The p ocess is desc ibed below wi h he example o
a coa ing o mula ion om pa ne RESCOLL. S a ing poin is he da a ile, which is gene a ed by he
LIMS used by RESCOLL, ha holds in o ma ion on he s a ing ma e ials, mixing in o ma ion and
basic cha ac e isa ion o he coa ing (see Figu e 10).
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Figu e 10: Da a shee o a RESCOLL coa ing o mula ion wi h in o ma ion on he s a ing ma e ials and
concen a ions.
A e he da a p oduce has uploaded a da a ile o he BIO-SUSHY Google Sha ed D i e, he semi-
au oma ed wo k low isualised in Figu e 11 is s a ed. Since he con en o Excel wo kshee s canno
be di ec ly accessed on he d i e, he iles a e downloaded and s o ed locally o da a ex ac ion. A
cus omised sc ip based on he da a collec o is used o ill he ha monised BIO-SUSHY da a schema
o coa ings wi h all in o ma ion a ailable in he ile by accessing indi idual cells o blocks o cells in
he sp eadshee s. A he same ime, he sc ip pe o ms basic checks on he con en , like expec ed
da a ype, o gua an ee he consis ency o he in eg a ed da a. In p inciple, he da a collec o could
also di ec ly access RESCOLL’s LIMS wi hou he need o EXCEL iles o da a exchange. Howe e , his
would need es ablishing a secu e exchange be ween he wo sys ems and exchange policies, which
is ou o scope o he BIO-SUSHY p ojec .
Addi ional in o ma ion, needed o comple e documen a ion and (me a)da a comple eness no
p o ided in he RESCOLL da a iles, can be p o ided in addi ional iles o di e en o ma s. This is
shown in Figu e 11 as he second inpu in he o m o he RESCOLL ma e ial in o ma ion shee , which
p o ides CAS egis y numbe s as well as supplie and ba ch in o ma ion o he s a ing ma e ials.
Fo each s a ing ma e ial, a pa allel wo k low is s a ed. This ex ac s, i no al eady a ailable om
p e ious execu ions o he wo k low, addi ional chemical iden i ie s (InChI, InChI key, SMILES) and
basic physicochemical p ope ies om web se ices like he Chemical Abs ac Se ices Common
Chemis y and PubChem. This in o ma ion is hen s o ed acco ding o he (me a)da a schema o
s a ing ma e ials as indi idual ma e ial en ies in he BIO-SUSHY Regis y. Unique iden i ie s
assigned by he Regis y and a subse o he s a ing ma e ial in o ma ion a e hen s o ed as pa o
he coa ing da a. In his way, he s a ing ma e ials a e chemically de ined in he coa ing da a and
addi ional da a is accessible by ollowing he link o he s a ing ma e ial Regis y en ies. Finally,
in o ma ion on he mix u e (mixing o de , concen a ions, masses) and basic cha ac e is ics a e
added and new ma e ial en i ies o he mix u e and coa ing a e c ea ed on he Regis y. The Regis y
en i ies a e linked o he Google D i e ha s o es he (me a)da a iles in bo h he o iginal RESCOLL
o ma and he ha monised o ma .
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Figu e 11: Wo k low o ex ac in o ma ion on he s a ing ma e ials om da a iles on coa ing o mula ions
p o ided by RESCOLL as well as public webse ices.
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Figu e 12: RESCOLL coa ing da a in JSON o ma s uc u ed acco ding o he ha monised BIO-SUSHY
(me a)da a schema.
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Pa s o he esul ing ha monised coa ing (me a)da a ile a e shown in Figu e 12. I has o be no ed
he e ha he ile o ma was chosen o compu e ac ionabili y no human eadabili y. Due o i s well-
de ined s uc u e, da a can be ei he di ec ly used as inpu o he di e en modelling app oaches o
u he ans o med o i he need o da a use s (compu a ional, sa e y and exposu e assessmen ,
LCA) wi h espec o con en and o ma . Following he s udy plan documen ed and isualised in he
ins ance maps (see Figu e 8) he in o ma ion on he coa ings is hen u he en iched by ad anced
cha ac e isa ion. This includes da a om he p oduc ion o he coa ing (e.g. in o ma ion on he
subs a es, p oduc ion pa ame e s) and up-scaling om WP2, om modelling in WP3 and isk and
sus ainabili y assessmen om WP4 wi h all ela ed p o ocols, SOPs and documen a ion o esul s
and conclusion. These a e s o ed as upda ed e sions o he coa ing Regis y en ies linked o
addi ional me hods, p o ocols, SOPs, and da a Regis y en ies. This da a en ichmen wi h
in o ma ion coming om di e en pa ne s and he wo k low o in eg a e he da a in o he Regis y
a e isualised in Figu e 13.
Figu e 13: Wo k low o en ich RESCOLL coa ing da a wi h p ocess in o ma ion, physicochemical
cha ac e isa ion and haza d p edic ions using QSAR models p o ided by PQSAR.
As men ioned abo e, he ha monised, highly s uc u ed (me a)da a iles can hen be u he
ans o med o p o ide o he da a needs o downs eam asks. Figu e 14 shows a simple example
o such u he analysis pe o med au oma ically using he ha monised coa ing (me a)da a.
Concen a ions o he s a ing ma e ials in wo di e en RESCOLL coa ings a e ex ac ed om he
Regis y and hen isualised. The di e ences can hen be co ela ed wi h he unc ional and SSbD
p ope ies o u he op imisa ion o he coa ings.
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Figu e 14: Compa ison o he concen a ions o s a ing ma e ials in wo RESCOLL coa ings using au oma ed
da a ex ac ion om he ha monised (me a)da a iles.
As a conclusion o his sec ion, we wan o highligh a c i ical ea u e o he au oma ic p ocedu e ha
p o i s om ea u es o he Regis y, ins ance maps and da a collec o p esen ed he e. As desc ibed
in he p e ious subsec ion, he ha monised BIO-SUSHY (me a)da a schema is no comple ely de ined
ye , since da a equi emen s om sa e y and sus ainabili y assessmen will be e ined alongside he
p og ess in he use cases. This is no only ela ed o addi ional da a needs bu also o me ada a
comple eness o ully documen he p oduc ion and es ing o euse by o he pa ne s and inally
open sha ing. This addi ional (me a)da a could be di ec ly added o he Regis y en ies and he linked
da a iles. Howe e , he imp o emen would hen apply only o hese en ies, while da a p o ide s
would s ill gene a e incomple e (me a)da a o new coa ings, which would hen need o be amended
la e . Ins ead, upda ing he pa ne -speci ic iles o in eg a e he addi ional in o ma ion is imp o ing
he da a managemen o he pa ne s, and new da a is al eady complying wi h he highe quali y
s anda ds. (Re) unning he au oma ic ha monisa ion wo k low hen in eg a es all da a in o new
e sions o he ha monised iles o exis ing Regis y en ies o he i s e sions o new coa ing
candida es. In ha way, da a ha monisa ion and on- he- ly FAIRi ica ion can be implemen ed and
con inuously enhanced wi h only mino modi ica ions in he es ablished expe imen al wo k lows a
he pa ne ins i u ions.
8. Conclusions
A his s age in he p ojec , he knowledge managemen and sha ing sys em is ocusing on assis ing
he planning o he expe imen s suppo ing he use cases and o ganising he complex sample and
in o ma ion low be ween pa ne s and wo k packages equi ed du ing hei execu ion. This is
achie ed by he combina ion o ou da a managemen ools, he BIO-SUSHY Regis y, he ins ance
map ool, he BIO-SUSHY Google Sha ed D i e and he da a collec o , oge he p o iding he
in as uc u e o he cus omised BIO-SUSHY da a lake. The in e play o he ools is shown in Figu e
15.
