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8 results for “FTIR spectra”
FTIR-ATR spectra of culinary grain legumes (pulse) flours
<p>FTIR-ATR spectra of 5 culinary grains: </p> <p><br> 1. chickpea (Cicer arietinum n=87)<br> 2. lentil (Lens culinaris n=93))<br> 3. grass pea (Lathyrus sativus n=116)<br> 4. pea (Pisum sativus n=119)<br> 5. faba bean (Vicia faba n=93)</p> <p>Grains were dried at 40 °C and milled using a miller Retsch cyclone mill with a particle size under 0.8 mm. The different flours were stored at -20 °C. For FTIR-ATR analysis there was no need for further sample preparation.</p> <p> </p> <p>Files: </p> <p><a href="https://zenodo.org/api/files/9c2c7a63-966d-4b4b-a1bf-5b8d8228ac48/FTIRATR_Pulse.mat">FTIRATR_Pulse.mat</a>: Matlab structure with, as fields:<br> <Data> : a 491x1734 matrix, each line corresponds to a spectra<br> <Wavelength>: a 1730 length vector, Wavelength of the incident light<br> <Tag> : a 491 length vector, labelling of the samples<br> <Label4Rag> : Names of the label.</p> <p><a href="https://zenodo.org/api/files/9c2c7a63-966d-4b4b-a1bf-5b8d8228ac48/FTIRATR_pulse_data.csv">FTIRATR_pulse_data.csv</a>: csv file with the data, wavelength and tag fields</p> <p> <a href="https://zenodo.org/api/files/9c2c7a63-966d-4b4b-a1bf-5b8d8228ac48/FTIRATR_pulse_labels.csv">FTIRATR_pulse_labels.csv</a>: Names of the label</p> <p> </p> <p><br> </p> <p> </p> <p> </p>
Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra
<p>The dataset contains a large number of computational models and detailed spectral comparison, fitting, and deconvolution of a large set of FTIR data for crystalline and exfoliation kaolinite, nano-kaolinite and halloysite, nano-halloysite samples.<br> The <strong>G1.xyz</strong>, <strong>G2.xyz</strong>, and <strong>G3.xyz</strong> files contain the initial structures for the first three generations of nano-kaolinite molecules.<br> The compressed folder <strong>SVP-def2TZVP.zip</strong> contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.<br> The <strong>edge_protonation.zip</strong> folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.<br> The <strong>full_optimization.zip</strong> folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.<br> </p>
FTIR and NMR spectra of impurified and purified acrylonitrile (AN) (Original data)
<p>This dataset contains FTIR and NMR spectra for the successful purification of acrylonitrile (AN) monomer by a simple column technique which is related to our published paper with DOI 10.3390/polym13040660</p> <p>1. Fig. 2a FTIR non-Pure AN (httpswebbook.nist.govcgicbook.cgiID=C107131&Units=SI&Mask=80#IR-Spec)<br> 2. FTIR_ Pure AN_ Raw Data (Excel)<br> 3. SigmaPlot FTIR_ Pure AN_ Raw Data<br> 4. Pure AN_1H (1)<br> 5. Pure AN_1H (2)<br> 6. Pure AN_13C(1)<br> 7. Pure AN_13C (2)<br> 8. Non Pure AN_1H (1)<br> 9. Non Pure AN_1H (2)<br> 10. Non Pure AN_13C (1)<br> 11. Non Pure AN_13C (2)</p> <p>12. Figure (1) -A schematic diagram of a simple column's advantages versus the distillation technique's drawbacks</p> <p>13. Figure (6)- Experimental setup of monomer purification procedure</p> <p>14. Editing Figures (1) & (6)</p> <p>15. Fig. 3. Chemial Structure of AN, AA, and MeHQ</p> <p>16. Related research paper dataset</p> <p> </p> <p>In fact, As known, purification is of the utmost significance in any chemistry process. Besides, eliminating impurities enhances the quality and standard of the product. The primary method for monomer purification, like acrylonitrile (AN), is the distillation technique. However, this technique is unsafe and hard to set up or handle. A straightforward, risk-free, and low-cost method like the column technique resolves these issues. Therefore, the data will be helpful in numerous applications, especially in polymerization reactions that require the removal of inhibitors before the polymerization initiation process.</p>
Phylum level phytoplankton composition and FTIR spectra for body wash microplastics and plant-based scrub particles from a 7-day summer 2016 surface mesocosm experiment in Otsego Lake, NY, USA
We tested the effects of two types of microplastics, 50 µm polystyrene (PS) calibration beads and polylactic acid (PLA) plastic body wash scrub particles, and one type of plant-derived body wash scrub particle on a natural phytoplankton assemblage through a 7-day mesocosm incubation experiment in a temperate, mesotrophic lake (Otsego Lake, Otsego County, NY, USA) in summer 2016.
Fourier transformed infrared reflectance (FTIR) spectra of peat soils collected from the top and bottom of peatland erosion gullies
<p>Peat soil was randomly collected from gullies within two eroding blanket bogs. Balmoral (BAM) is on a large high-altitude plateau blanket bog in the eastern part of the Cairngorms National Park, Scotland, UK (56.93° N, − 3.16° E, 642 m asl) and Glensaugh (GSA) is an upland livestock farm with sections of and blanket bog peatland in the Grampian foothills (56.55° N, 2.33° E, 412 m asl). Both sites have undergone extensive degradation and peat erosion, and both have, in some parts, recently undergone restoration practices, including bunding and reprofiling.</p> <p>Peat samples were collected at Glensaugh and Balmoral as follows. At Glensaugh, peat at the top 1 cm of exposed gully sides (approximately 10-20cm from the vegetated surface) and at the gully bottom were taken, air dried and passed on for FTIR analysis. These gullies correspond to four erosion pin measurement areas and their corresponding peat sediment trap areas at Glensaugh. At Balmoral, the same approach was taken except six ‘gully top’ and ‘gully bottom’ sites were randomly selected and not geographically paired in the same way at Glensaugh.</p> <p>Samples were air dried and finely ball milled, prior to FTIR analysis. FTIR spectra were recorded using a Bruker Vertex 70 FTIR spectrometer (Bruker, Ettlingen, Germany) and OPUS 7.2 software. To record the FTIR spectra, each of the samples were placed, in turn, on a Diamond Attenuated Total Reflectance (DATR) sampling accessory, with a single reflectance system. Data points in the range of 4000-400 cm-1 were recorded with a resolution of 4 cm-1 and average of 64 scans. A spectrum of the empty sampling accessory, with the same resolution and number of scans, was recorded as the background spectrum before each measurement. </p> <p>Since the penetration depth for the DATR accessory is different for each wavelength and is directly proportional to the wavelength of the incident light (The higher the wavenumber the lower the penetration), an ATR correction was applied to the spectra to correct this effect, using the OPUS software. No correction was required for water vapour and CO2 as the spectrometer is continuously purged with dry air.</p> <p> </p> <p>In the dataset, columns correspond to the following:</p> <p>Site: Balmoral or Glensaugh</p> <p>Gully Position: Top or bottom</p> <p>Gully Number: Replicate gullies within the site</p> <p>Sample date: Date</p> <p>Sample ID: Unique identifier</p> <p>Remaining columns: Reflectance at a given wavelength</p>
FTIR-ATR Spectra of Pelagic Sargassum Specimens under Different Flash-Freeze Timing and Cryogenic Storage Conditions
<p><strong>About the data set origin</strong></p> <p>The dataset comprises ATR-FTIR spectral CSV files of pelagic <em>Sargassum</em> specimens, including <em>S. fluitans</em> III (labeled "flu3" in the sample ID), <em>S. natans</em> I (labeled "nat1"), and <em>S. natans</em> VII (labeled "nat8"). The specimens were collected from three sites on the south Mexican Caribbean coast: Mahahual (labeled "Ma"), Xcalak (labeled "Xk"), and Xahuayxol (labeled "Xa"). The experimental design includes a treatment condition based on the timing of flash-freezing: the fresh group (labeled d00) and the lab group (labeled d01). The fresh group was flash-frozen on the shore and stored under cryogenic conditions, while the lab samples were flash-frozen upon arrival at the laboratory facilities. The sample IDs are listed in <strong>Table 1</strong>.</p> <p><strong>About the Equipment and Data Acquisition</strong></p> <p>All ATR-FTIR analyses were conducted using a Nicolet iS5 from Thermo Scientific (USA), equipped with an iD7 accessory and a ZnSe crystal plate. The Thermo Scientific OMNIC software was used for the analysis. Background noise was removed from all spectra. The spectral acquisition range spanned from 500 to 4000 cm⁻¹, with 32 scans per sample and a spectral resolution of 4 cm⁻¹, resulting in a data spacing of 0.482 cm⁻¹. Each sample was analyzed in triplicate.</p> <p><strong>Table 1</strong>. Sample ID and size for the flash-freeze comparison dataset</p> <table> <tbody> <tr> <td> <p><strong>Site</strong></p> </td> <td> <p><strong>Morphotype</strong></p> </td> <td> <p><strong>Flash-freeze treatment</strong></p> </td> <td> <p><strong>Samples collected</strong></p> </td> <td> <p><strong>Samples read in triplicate</strong></p> </td> </tr> <tr> <td>Mahahual (Ma)</td> <td><em>S. fluitans</em> III (flu3)</td> <td>Fresh (d00)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em> </em></td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> I (nat1)</td> <td>Fresh (d00)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> VIII (nat8)</td> <td>Fresh (d00)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td>Xahuayxol (Xa)</td> <td><em>S. fluitans</em> III (flu3)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td><em> </em></td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> I (nat1)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> VIII (nat8)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td>Xcalak (Xk)</td> <td><em>S. fluitans</em> III (flu3)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> I (nat1)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td><em>S. natans</em> VIII (nat8)</td> <td>Fresh (d00)</td> <td>1</td> <td>3</td> </tr> <tr> <td> </td> <td> </td> <td>Lab (d01)</td> <td>2</td> <td>6</td> </tr> <tr> <td> </td> <td> </td> <td><strong>Total </strong></td> <td><strong>30</strong></td> <td><strong>90</strong></td> </tr> </tbody> </table>
Fourier-transformed infrared (FTIR) spectra of the paper "Untangling the role of biotic and abiotic ageing of various environmental plastics toward the sorption of metals"
<p>The dataset include Fourier-transformed infrared (FTIR) spectra of UV aged and biofouled environmental plastics, used for the publication "Untangling the role of biotic and abiotic ageing of various environmental plastics toward the sorption of metals" (the paper is available at the following link: <a href="https://doi.org/10.1016/j.scitotenv.2023.164807">https://doi.org/10.1016/j.scitotenv.2023.164807</a>).</p> <p>The dataset is organized as follows:</p> <p>-All samples contains metadata considering polymer type (polylactic acid (PLA), polypropylene (PP), and polyethylene (PE)), the type of ageing treatment (UV ageing, biofouling and UV ageing-biofouling), the amount of time (in hours) of treatment and the number of replicate sample analyzed.</p> <p>-for every sample the raw data (scaled for the maximum absorbance value) of the FT-IR spectrum is given.</p> <p>Further experimental details are listed in the manuscript text.</p>
FTIR raw spectra of amber-like beads
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