1H NMR and 13C NMR spectra of BHET were recorded using a Varian Unity Inova AS600 spectrometer in a DMSO-d6 solution. 1H NMR (400 MHz, 298 K) spectra were analyzed using MestReNova (v11.0.1, Mestrelab Research S. L.): δ 8.12 (s, 4H, CH), 4.96 (t, J =5.70 Hz, 2H, -OH), 4.32 (t, J=4.90 Hz, 4H, -OCH2), 3.72 (t, J=5.2 Hz, 4H, -CH2-OH). 13C NMR spectra were acquired on a Bruker AVANCE III Ultrashield Plus 800 MHz (18.8 T) spectrometer, and were analyzed using MestReNova (v11.0.1, Mestrelab Research S. L.). A Bruker TXI HCN cryoprobe was used to enhance sensitivity for direct 13C detection. 13C spectra were recorded using a long relaxation delay (10 s) to ensure quantitative intensities. 13C NMR (100 MHz): δ 165.20 (2C, C=O), 133.7 (2C, -C-C=O), 129.50 (4C, CH), 67.00 (2C, O-CH2), 58.98 (2C, CH2-OH). Chemical shifts (δ, ppm) were calibrated using the residual proton signals of the solvent and were referenced to tetramethylsilane (TMS).
Mestrenova
Manufactured by Mestrelab Research
Sourced in Spain, United States, Germany
MestReNova is a software application developed by Mestrelab Research for the analysis and processing of NMR data. It provides various tools and functionalities to assist users in interpreting and managing NMR spectra.
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Lab products found in correlation
Topspin, by Bruker (5 mentions)
Topspin 3, by Bruker (4 mentions)
Matlab, by MathWorks (4 mentions)
Avance 3, by Bruker (3 mentions)
Avance 3 400 mhz, by Bruker (2 mentions)
Vnmrs 400 nmr system, by Agilent Technologies (2 mentions)
Profiler, by Chenomx (2 mentions)
400 mhz dmx instrument, by Bruker (2 mentions)
Multinuclear inversez grad probe, by Bruker (2 mentions)
Avance 3 hd 400 mhz instrument, by Bruker (2 mentions)
Origin 2019b, by OriginLab (2 mentions)
Avance 500 mhz nmr spectrometer, by Bruker (2 mentions)
Nicolet nexus 470 spectrometer, by Thermo Fisher Scientific (2 mentions)
0.20 μm filter, by Corning (2 mentions)
400 mhz nmr spectrometer, by Bruker (2 mentions)
300 mhz spectrometer, by Bruker (2 mentions)
Avance, by Bruker (2 mentions)
Chemoffice 18, by PerkinElmer (2 mentions)
Avance 3 600 mhz nmr spectrometer, by Bruker (2 mentions)
Avance 3 hd 400, by Bruker (2 mentions)
144 protocols using mestrenova
1
NMR Characterization of BHET Monomer
2
Chemical Visualization and Data Analysis Protocol
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ChemDraw Prime (v. 20.0.0.41, PerkinElmer, Waltham, USA) was used for drawing chemical structures, substructures and reactions; Marvin (v19.8.0, Chemaxon, Budapest, Hungary) and Instant JChem (v20.20.0, Chemaxon, Budapest, Hungary) were used for displaying structures, calculating physical–chemical properties and chemical data management. MestReNova (v11.0.1-17801, Mestrelab Research S.L., Santiago de Compostela, Spain) was used to visualize, process, analyze, and report on 1H and 13C NMR spectra.
3
NMR Spectroscopy Processing Workflow
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All free induction decays (FIDs) were multiplied by an exponential weighting function equivalent to line-broadening of 0.3 Hz to increase the signal-to-noise ratio. Then, all spectra were Fourier transformed and manually corrected for the phase and baseline using MestReNova (V9.0, Mestrelab Research, Santiago de Compostela, Spain). The double peak of endogenic lactate was employed as a chemical shift reference at δ1.33. The spectral regions of δ9.7–0.7 were integrally segmented into discrete regions of 0.004 ppm and then normalized to the total sum of each spectrum as a constant sum (it is 100 in this study) for multivariate statistical analysis. Resonance assignment and metabolite identification were conducted based on the literature and public databases [26 (link),27 (link)].
4
1H-MRS Protocol for Metabolite Analysis
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The parameter settings for 1 H-MRS were as follows: RT/TE = 1500/16.5 ms, averages = 256, target voxel of interest, 4 × 1 × 2 mm3. Data analyses were performed using the Bruker Para Vision 360 and Mestre Nova software (V12.0.0, Mestre Lab Research, Spain). The process of analyzing the metabolites used Cr as a standard reference.
5
Surfactant Analysis by HRMS
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Surfactant solutions (in the 1 × 10−4 to 1 × 10−6 M range) were prepared in methanol. High-resolution mass spectra (HRMS) were performed on Acquity UPLC System and an LCT PremierTM XE Benchtop orthogonal acceleration time-of-flight (Waters Corporation, Milford, MA, USA) equipped with an electrospray ionization source. All data were processed and displayed using MestReNova (Mestrelab Research 14.1) software.
6
Peptide Molecular Mass Determination
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The molecular mass of each peptide was determined by electrospray ionisation mass spectrometry (ESI–MS) performed on a single quadrupole liquid chromatograph InfinityLab LC/MSD mass spectrometer (InfinityLab LC/MSD, Agilent) coupled to a 1260 Infinity II LC system, Agilent). The reversed-phase HPLC column was a Nucleosil 100-5 C18 Macherey-Nagel (5 μm, 125 mm × 4 mm). The system operated with the standard ESI source and in the positive ionisation mode. For mass spectrometric analysis, the samples were mixed with 50% (v/v) ACN, 50% (v/v) H2O. Peptides were run at a flow rate of 1 ml min−1 with a linear gradient of solvent B over 15 min (A: 99.9% v/v H2O and 0.1% v/v formic acid; B: 99.9% v/v ACN and 0.1% v/v formic acid). Data were acquired, processed and analysed using Agilent OpenLAB CDS (Agilent Technologies) and MestReNova (Mestrelab Research S.L.) software.
7
Quantitative NMR analysis of amphiphilic polymers
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The NMR spectra of PI14.6PS34.8AmPEO1.9, PI35.1PS14.8AmPEO1.9 and EmPEO1.9 were recorded using an AVANCE NEO 500 MHz (Bruker, Billerica, MA, USA), that of mPEO1.9, PI24.8PS25.0AmPEO1.9 and PI26.1PS67.3AmPEO1.9 using an AVANCE NEO 400 MHz (Bruker) and for PI6.8PS17.3AmPEO1.9 using an AVANCE III 400 MHz (Bruker). NMR measurements with number of scans = 64 were recorded, and the recycle delay D1 between transients was set to 30 s to ensure full relaxation to equilibrium magnetization and thus the acquisition of quantitative spectra, except for mPEO1.9. All NMR spectra were recorded at 300 K using CDCl3 as deuterated solvent, where all signals were referenced to CDCl3 (δ = 7.3 ppm for 1H and δ = 77.2 ppm for 13C relative to tetramethylsilane) [46 (link)]. The spectra were analyzed with the software MestReNova (version: 12.0.4-22023, Mestrelab Research, Santiago de Compostela, Spain).
8
NMR Data Processing and Analysis
9
Preprocessing 1H NMR Spectral Data
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The baseline and phase pretreatment of the acquired 1H NMR files were set manually with MestReNova software (Mestrelab Research, Santiago de Compostella, Spain). All of the spectra were referenced to the chemical shift of TSP located at δ 0.00 ppm. After the regions of δ 4.70–5.20 and δ 3.34–3.37 ppm were removed to eliminate the influence of water and methanol, the spectra were segmented at δ 0.01 intervals across the chemical shift range of 0.5 to 9.00 ppm. To reduce significant concentration differences between the samples, the integral values from each spectrum were normalized to a sum of all of the integrals in a spectrum, and date matrices were constructed for further multivariate analysis54 (link)55 (link).
10
31P NMR Structural Analysis Protocol
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31P NMR was obtained
at ambient temperature on a Bruker Avance III HD 400 MHz instrument
with a BBFO probe fitted with a Z-gradient coil for structural analysis.
Data were processed through MestreNova (Mestrelab Research) with a
shifted square sine-bell application window. Baseline and phase corrections
were applied in both directions. The protocol for 31P NMR
sample preparation and analysis was based on the one described by
Argyropoulos in 1994.30 (link)
at ambient temperature on a Bruker Avance III HD 400 MHz instrument
with a BBFO probe fitted with a Z-gradient coil for structural analysis.
Data were processed through MestreNova (Mestrelab Research) with a
shifted square sine-bell application window. Baseline and phase corrections
were applied in both directions. The protocol for 31P NMR
sample preparation and analysis was based on the one described by
Argyropoulos in 1994.30 (link)
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