TY  - JOUR
AU  - Lauterbach, Simone
AU  - Dienhart, Hannah
AU  - Range, Jan
AU  - Malzacher, Stephan
AU  - Spöring, Jan-Dirk
AU  - Rother, Dörte
AU  - Pinto, Maria Filipa
AU  - Martins, Pedro
AU  - Lagerman, Colton E.
AU  - Bommarius, Andreas S.
AU  - Høst, Amalie Vang
AU  - Woodley, John M.
AU  - Ngubane, Sandile
AU  - Kudanga, Tukayi
AU  - Bergmann, Frank T.
AU  - Rohwer, Johann M.
AU  - Iglezakis, Dorothea
AU  - Weidemann, Andreas
AU  - Wittig, Ulrike
AU  - Kettner, Carsten
AU  - Swainston, Neil
AU  - Schnell, Santiago
AU  - Pleiss, Jürgen
TI  - EnzymeML: seamless data flow and modeling of enzymatic data
JO  - Nature methods
VL  - 20
SN  - 1548-7091
CY  - London [u.a.]
PB  - Nature Publishing Group
M1  - FZJ-2023-01247
SP  - 400-402
PY  - 2023
AB  - The design of biocatalytic reaction systems is highly complex owing to the dependency of the estimated kinetic parameters on the enzyme, the reaction conditions, and the modeling method. Consequently, reproducibility of enzymatic experiments and reusability of enzymatic data are challenging. We developed the XML-based markup language EnzymeML to enable storage and exchange of enzymatic data such as reaction conditions, the time course of the substrate and the product, kinetic parameters and the kinetic model, thus making enzymatic data findable, accessible, interoperable and reusable (FAIR). The feasibility and usefulness of the EnzymeML toolbox is demonstrated in six scenarios, for which data and metadata of different enzymatic reactions are collected and analyzed. EnzymeML serves as a seamless communication channel between experimental platforms, electronic lab notebooks, tools for modeling of enzyme kinetics, publication platforms and enzymatic reaction databases. EnzymeML is open and transparent, and invites the community to contribute. All documents and codes are freely available at https://enzymeml.org.
LB  - PUB:(DE-HGF)16
C6  - 36759590
UR  - <Go to ISI:>//WOS:000931967700001
DO  - DOI:10.1038/s41592-022-01763-1
UR  - https://juser.fz-juelich.de/record/1002265
ER  -