Raman and Infrared spectroscopies and X-ray diffraction data on bupivacaine and ropivacaine complexed with 2-hydroxypropyl−β−cyclodextrin

The data presented in this article are related to the research article entitled “Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations (http://dx.doi.org/10.1016/j.ijpharm.2017.03.051)” (Martins et al., 2017) [1]. This work shows the molecular and structural behavior of the local anesthetics (LAs) bupivacaine (BVC, C18H28N2O) and ropivacaine (RVC, C17H26N2O) before and after complexation with the water-soluble oligosaccharide 2-hydroxypropyl−β−cyclodextrin (HP-β-CD).

& 2017 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Subject area
Physics, chemistry and pharmaceutics More specific subject area

Type of data Figures and table How data was acquired
The Raman spectroscopy (RS) data were obtained on a MultiRAM FT spectrometer, Bruker, equipped with a Nd:YAG laser. The Fourier transformed infrared spectroscopy (FTIR) data was acquired on an ATR Crystal spectrometer, Bruker. The X-ray diffraction (XRD) data was collected on a D8 -Discover diffractometer, Bruker.

Data format
Raw and analysed data Experimental factors

Experimental features
RS was collected between 200 and 3500 cm -1 with an incident wavelength of 1064 nm and a laser powers of 250 mW. FTIR data were collected between 400 and 4000 cm -1 with 500 scans for each sample. XRD data was collected with a Cu radiation source.

Data source location
Copenhagen, Denmark.

Data accessibility
Data are available in this article.

Related research article
Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations

Value of the data
Relevant data on the characterization of local anesthetics RVC and BVC and the respective complexes.
Data to be used on understanding molecular changes on local anesthetics after complexation in HP-β-CD.
RS, FTIR and XRD data to be used as complementary information to several characterization techniques on pharmaceutical research.

Data
FTIR and Raman spectra for BVC, RVC and HP-β-CD are presented in Fig. 1 (a) and (b) to be used as complemmentary data for the neutron scattering analysis presented on reference [1]. Table 1 presents the modes assignment, based on references [2][3][4]. Fig. 2(a) presents FTIR data for BVC and RVC BVC after complexation with HP-β-CD, thus BVC-HP-β-CD and RVC-HP-β-CD. Fig. 2(b) shows the respective RS spectra. In Fig. 3, X-ray diffraction data is presented for BVC-HP-β-CD and RVC-HP-β-CD, i.e. RVC after complexation with HP-β-CD.

Sample preparation
Samples were prepared as described in [5]. Inclusion complexes were prepared by stirring equimolar amounts of the local anesthetics (racemate BVC.HCl and RVC.HCl) and HP-β-CD (1:1 M ratio) in deionized water at room temperature (25 7 1) • C for 24 h. After completely dissolution and reaching equilibrium (4 h), the solution was freeze-dried (Labconco-freeze dry system/Freezone ® 4.5) and stored at -20 • C until further use.

Fourier Transformed Infrared Spectroscopy (FTIR)
FTIR spectra were collected to all samples at room temperature between 400 and 4000 cm -1 , using an ATR Crystal from Bruker. For each sample 500 scans were carried out. A background measurement was collected at the beginning of the experiment, and the obtained signal was subsequently subtracted from all the other measurements.

Raman Scattering (RS)
RS between 200 and 3500 cm -1 were collected at room temperature using a MultiRAM FT-Raman spectrometer from Bruker equipped with a Nd:YAG laser. An incident wavelength of 1064 nm was used to measure the powder samples that were carefully mounted inside of glass vials. The powder samples were put in small glasses and a laser power of 250 mW was used to measure the HP-β-CD and the LA samples. Due to the lower density of the complex BVC-HP-β-CD, very thin pellets were made with the encapsulated drugs powders and a laser power of 500 mW was used. The data analysis was only qualitative in this experiment.   3. X-ray diffraction data for BVC after complexation with HP-β-CD (BVC-HP-β-CD) and for RVC after complexation with HPβ-CD (RVC-HP-β-CD). The data were collected with Cu radiation (λ ¼ 1.54 Å). A baseline was subtracted from the data for background correction and BVC-HP-β-CD data was shifted for better visualization.

X-ray diffraction
BVC and RVC after complexation with HP-�-CD were investigated by X-ray powder diffraction (XPD) in a Brucker -D8 Discover diffractometer (Cu radiation -λ ¼ 1.54 Å). The experiments were conduct with a 0.01°step, between 10°and 55°. A baseline was subtracted from the data for background correction and BVC-HP-β-CD data was shifted for better visualization.