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NMR data fitting with ssNake
Published:
In the following I will demonstrate the basic steps for fitting NMR spectra using ssNake. After you are satisfied with the processing of your dataset you can try to fit the spectrum using a number of built-in functions:
NMR data processing with ssNake
Published:
Below you can find some instructions on how to install and use ssNake, for processing and analyzing NMR data.
How to set up WCPMG NMR
Published:
Here, I will demonstrate how to setup a WCPMG experiment and lay out the usual thought process when deciding which parameters to use.
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publications
Recoupling dipolar interactions with multiple I=1 quadrupolar nuclei: A 11B{6Li} and 31P{6Li} rotational echo double resonance study of lithium borophosphate glasses.
Published in Solid State Nuclear Magnetic Resonance, 2017
This paper is about dipolar recoupling to I=1 quadrupolar nuclei.
Recommended citation: L.M. Funke, H. Bradtmüller, H. Eckert, “Recoupling dipolar interactions with multiple I=1 quadrupolar nuclei: A 11B{6Li} and 31P{6Li} rotational echo double resonance study of lithium borophosphate glasses”, Solid State Nuclear Magnetic Resonance, 2017, 84, 143−150. https://doi.org/10.1016/j.ssnmr.2017.02.004
Glass-to-crystal transition in the NASICON glass-ceramic system Na1+xAlxM2−x(PO4)3 (M=Ge, Ti)
Published in Journal of Non-Crystalline Solids, 2018
This paper is about the structural aspects of the glass-to-crystal transition in two Na-superionic conducting (NASICON) systems.
Recommended citation: H. Bradtmüller, A.M. Nieto-Muñoz, J.F. Ortiz-Mosquera, A.C.M. Rodrigues, H. Eckert, “Glass-to-crystal transition in the NASICON glass-ceramic system Na1+xAlxM2−x(PO4) 3 (M=Ge, Ti)”, Journal of Non-Crystalline Solids, 2017, 489, 91−101. https://doi.org/10.1016/j.jnoncrysol.2017.10.057
Structural Studies of NaPO3-AlF3 Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
Published in Journal of Physical Chemistry C, 2018
This paper provides a spectroscopic reference glass system for many optical research applications.
Recommended citation: H. Bradtmüller, L. Zhang, C.C. de Araujo, H. Eckert, D. Möncke, D. Ehrt, “Structural Studies of NaPO3-AlF3 Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy”, Journal of Physical Chemistry C, 2018, 122, 21579−21588. http://dx.doi.org/10.1021/acs.jpcc.8b06162
NaPO3-AlF3 GLASSES: FLUORINE EVAPORATION DURING MELTING AND THE RESULTING VARIATIONS IN STRUCTURE AND PROPERTIES
Published in Journal of Chemical Technology & Metallurgy, 2018
This paper is about fluorine loss due to evaporation in the synthesis of NaPO3-AlF3 fluorophosphate glasses.
Recommended citation: D. Möncke, M.C.B. Neto, H. Bradtmüller, G.B. de Souza, A.M. Rodrigues, H.S. Elkholy, H.A. Othman, B.J.A. Moulton, E.I. Kamitsos, A.C.M. Rodrigues, D. Ehrt, “NaPO3-AlF3 GLASSES: FLUORINE EVAPORATION DURING MELTING AND THE RESULTING VARIATIONS IN STRUCTURE AND PROPERTIES”, Journal of Chemical Technology and Metallurgy, 2018, 53(6), 1047−1060. https://dl.uctm.edu/journal/node/j2018-6/4_17-206_p_1047-1060.pdf
Structural characterization of boron-containing glassy and semi-crystalline Biosilicate® by multinuclear NMR
Published in Journal of Non-Crystalline Solids, 2019
This paper is about the structural consequences of boron incorporation into glasses and glass-ceramics with the Biosilicate® formulation.
Recommended citation: H. Bradtmüller, B.M. Cerrutti, M.T. Souza, E.D. Zanotto, H. Eckert, “Structural characterization of boron-containing glassy and semi-crystalline Biosilicate® by multinuclear NMR”, Journal of Non-Crystalline Solids, 2019, 505, 390−339. https://doi.org/10.1016/j.jnoncrysol.2018.10.045
Structural Origins of Crack Resistance on Magnesium Aluminoborosilicate Glasses Studied by Solid-State NMR
Published in Journal of Physical Chemistry C, 2019
This paper gives insights into the Mg-driven enhancement of crack-resistance in aluminoborosilicate glasses.
Recommended citation: Henrik Bradtmüller, Tobias Uesbeck, Hellmut Eckert, “Structural Origins of Crack Resistance on Magnesium Aluminoborosilicate glasses Studied by Solid-State NMR”, Journal of Physical Chemistry C, 2019, 123, 14941−14954. https://doi.org/10.1021/acs.jpcc.9b03600
Rare-earth solid-state NMR spectroscopy of intermetallic compounds: The case of the $^{175}$Lu isotope
Published in Solid State Nuclear Magnetic Resonance, 2019
This paper shows the feasibility of $^{175}$Lu MAS NMR.
Recommended citation: Christopher Benndorf, Marcos de Oliveira Junior, Henrik Bradtmüller, Frank Stegemann, Rainer Pöttgen, Hellmut Eckert, “Rare-earth solid-state NMR spectroscopy of intermetallic compounds: The case of the 175Lu isotope”, Solid State Nuclear Magnetic Resonance, 2019, 101, 63-67. https://doi.org/10.1016/j.ssnmr.2019.05.003
Effect of boron incorporation on the bioactivity, structure, and mechanical properties of ordered mesoporous bioactive glasses
Published in Journal of Materials Chemistry B, 2020
This paper is about the structural role of boron in mesoporous sol-gel based bioactive glasses.
Recommended citation: Leonie Deilmann, Oliver Winter, Bianca Cerrutti, Henrik Bradtmüller, Christopher Herzig, Andreas Limbeck, Olaf Lahayne, Christian Hellmich, Hellmut Eckert and Dominik Eder, “Effect of boron incorporation on the bioactivity, structure, and mechanical properties of ordered mesoporous bioactive glasses”, J. Mater. Chem. B, 2020, 8, 1456-1465. https://doi.org/10.1039/C9TB01805K
Structural aspects of the glass-to-crystal transition in sodium-calcium silicate glasses
Published in Journal of Non-Crystalline Solids, 2020
This paper suggests that a structural resemblance of the short- and intermediate-range order of the network modifiers, rather than the network formers, may be a key feature of homogeneously nucleating glasses.
Recommended citation: Henrik Bradtmüller, Mariana Carlos Villas-Boas, Edgar Dutra Zanotto, Hellmut Eckert, “Structural aspects of the glass-to-crystal transition in sodium-calcium silicate glasses”, Journal of Non-Crystalline Solids, 2020, 535, 119844. https://doi.org/10.1016/j.jnoncrysol.2019.119844
Isothermal evolution of phase composition, structural parameters, and ionic conductivity in Na1+xAlxGe2-x(PO4)3 glass-ceramics
Published in Journal of Non-Crystalline Solids, 2020
This paper is about the structural and ion-conduction changes in a Na-superionic conducting (NASICON) system upon extented thermal treatment.
Recommended citation: Jairo F. Ortiz-Mosquera, Adriana M. Nieto-Muñoz, Henrik Bradtmüller, Hellmut Eckert, Ana C. M. Rodrigues, “Isothermal evolution of phase composition, structural parameters, and ionic conductivity in Na1+xAlxGe2-x(PO4)3 glass-ceramics”, Journal of Non-Crystalline Solids, 2020, 533, 119725. https://doi.org/10.1016/j.jnoncrysol.2019.119725
Combined Experimental and Computational Approach toward the Structural Design of Borosilicate-Based Bioactive Glasses
Published in Journal of Physical Chemistry C, 2020
This paper is about the development of quantitative structure–property relationship (QSPR) models for bioactive glasses.
Recommended citation: Nicholas Stone-Weiss, Henrik Bradtmüller, Mariagrazia Fortino, Marco Bertani, Randall E. Youngman, Alfonso Pedone, Hellmut Eckert, and Ashutosh Goel, “Combined Experimental and Computational Approach toward the Structural Design of Borosilicate-Based Bioactive Glasses”, Journal of Physical Chemistry C, 2020, 124, 32, 17655–17674. https://doi.org/10.1021/acs.jpcc.0c04470
BiF3 Incorporation in Na/Ba Mixed Network Modifier Fluoride−Phosphate Glasses: Structural Studies by Solid-State NMR and Raman Spectroscopies
Published in Journal of Physical Chemistry C, 2020
This paper is about the role of BiF3 in optical amplifier fluoride-Phosphate glasses.
Recommended citation: Gustavo Galleani, **Henrik Bradtmüller**, Hssen Fares, Silvia Helena Santagneli, Marcelo Nalin and Hellmut Eckert, “BiF$_3$ Incorporation in Na/Ba Mixed Network Modifier Fluoride-Phosphate Glasses: Structural Studies by Solid State NMR and Raman Spectroscopies”, Journal of Physical Chemistry C, 2020, 124, 25578−25587. https://dx.doi.org/10.1021/acs.jpcc.0c07792?ref=pdf
Network former mixing (NFM) effects in alkali germanotellurite glasses
Published in Journal of Alloys and Compounds, 2021
This paper is about NMR aspects of the alkali ion dependent network-former-mixing effect observed in Li- and Na-containing germanotellurite glasses.
Recommended citation: Henrik Bradtmüller, Ana Candida Martins Rodrigues, Hellmut Eckert, “Network former mixing (NFM) effects in alkali germanotellurite glasses”, Journal of Alloys and Compounds, 2021, 8734, 159835. https://doi.org/10.1016/j.jallcom.2021.159835
Network former mixing effects in alkali germanotellurite glasses: A vibrational spectroscopic study
Published in Journal of Alloys and Compounds, 2021
This paper is about vibrational spectroscopic aspects of the alkali ion dependent network-former-mixing effect observed in Li- and Na-containing germanotellurite glasses.
Recommended citation: N.S. Tagiara, K.I. Chatzipanagis, Henrik Bradtmüller, , A.C.M. Rodrigues, D. Möncke, E.I. Kamitsos, “Network Former Mixing Effects in Alkali Germanotellurite Glasses: A Vibrational Spectroscopic Study ”, Journal of Alloys and Compounds, 2021, 882, 160782. https://doi.org/10.1016/j.jallcom.2021.160782
Composition–Structure–Solubility Relationships in Borosilicate Glasses: Toward a Rational Design of Bioactive Glasses with Controlled Dissolution Behavior
Published in Applied Materials & Interfaces, 2021
This paper is aimed at finding a rationale for composition-structure-solubility relationships in Borosilicate glasses.
Recommended citation: Nicholas Stone-Weiss, Henrik Bradtmüller, Hellmut Eckert, Ashutosh Goel , “Composition–Structure–Solubility Relationships in Borosilicate Glasses: Toward a Rational Design of Bioactive Glasses with Controlled Dissolution Behavior ”, Applied Materials & Interfaces, 2021, 13, 27. https://doi.org/10.1021/acsami.1c07519
Aerogelation of Polymer-Coated Photoluminescent, Plasmonic, and Magnetic Nanoparticles for Biosensing Applications
Published in Applied Nano Materials, 2021
This paper reports pathways of produce aerogels from inorganic nanoparticles.
Recommended citation: Laura Altenschmidt, Sara Sánchez-Paradinas, Franziska Lübkemann, Dániel Zámbó, Abuelmagd M. Abdelmonem, Henrik Bradtmüller, Atif Masood, Irene Morales, Patricia de la Presa, Alexander Knebel, Miguel Angel García García-Tuñón, Beatriz Pelaz, Karen D. J. Hindricks, Peter Behrens, Wolfgang J. Parak, and Nadja C. Bigall, "Aerogelation of Polymer-Coated Photoluminescent, Plasmonic, and Magnetic Nanoparticles for Biosensing Applications", ACS Applied Nano Materials 2021, 4, 7. https://doi.org/10.1021/acsami.1c07519
Solid-State Nuclear Magnetic Resonance Techniques for the Structural Characterization of Geminal Alane-Phosphane Frustrated Lewis Pairs and Secondary Adducts
Published in Chemistry - A European Journal, 2021
This paper reports the first solid-state NMR characterization of geminal alane-phosphane frustrated Lewis pairs.
Recommended citation: Anna-Lena Wübker, Jonas Koppe, Henrik Bradtmüller, Lukas Keweloh, Damian Pleschka, Werner Uhl, Michael Ryan Hansen, Hellmut Eckert, "Solid-State Nuclear Magnetic Resonance Techniques for the Structural Characterization of Geminal Alane-Phosphane Frustrated Lewis Pairs and Secondary Adducts", Chem Eur. J. 2021, 27, 13249-13257. https://doi.org/10.1002/chem.202102113
Structural and luminescence characterization of europium-doped niobium germanate glasses and glass-ceramics: Novel insights from 93Nb solid-state NMR spectroscopy
Published in Ceramics International, 2022
This paper reports for the first time clear NMR evidence for different NbO6 species in glasses.
Recommended citation: Lia Mara Marcondes, Henrik Bradtmüller, Sabrina Nicoleti Carvalho dos Santos, Lucas Konaka Nolasco, Cleber Renato Mendonça, Silvia Helena Santagneli, Gael Yves Poirier, Marcelo Nalin, "Structural and luminescence characterization of europium-doped niobium germanate glasses and glass-ceramics: Novel insights from 93Nb solid-state NMR spectroscopy", Ceramics International, 2022, 48, 1, 20801-20808. https://doi.org/10.1016/j.ceramint.2022.04.062
Structural rearrangements during sub-Tg relaxation and nucleation in lithium disilicate glass revealed by a solid-state NMR and MD strategy
Published in Acta Materialia, 2022
This paper reports the structural rearrangements during glass relxataion, nucleation, and crystallization.
Recommended citation: Henrik Bradtmüller, Anuraag Gaddam, Hellmut Eckert, Edgar Dutra Zanotto, "Structural rearrangements during sub-Tg relaxation and nucleation in lithium disilicate glass revealed by a solid-state NMR and MD strategy", Acta Materialia, 2022, 240, 118318. https://doi.org/10.1016/j.actamat.2022.118318