cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720607
title: Materials Data on Ti2HPd by Materials Project

description: Ti2PdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.86 Å. All Ti–H bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to four equivalent Pd and one H atom. All Ti–Pd bond lengths are 2.79 Å. The Ti–H bond length is 1.91 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Ti atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent HTi5Pd square pyramids, edges with four equivalent PdTi8 cuboctahedra, and faces with four equivalent PdTi8 cuboctahedra. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–H bond lengths are 2.15 Å. H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with four equivalent PdTi8 cuboctahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids.
DOI: 10.14457/cu.the.2016.225
title: Groundwater balance and safe yield of middle Khorat aquifer in the Khwae Hanuman sub-basin, Changwat Prachinburi

description: The lower Khwae Hanuman sub-basin covers about 900 km2 in the Nadi and Kabinburi Districts, Prachinburi province. Recently, people have developed groundwater used for various activities, particularly in agricultural areas and industrial estates. In this area, the demand for groundwater usage tends to be gradually increased and may result in declining of groundwater levels in the future. The objectives of the study were to evaluate the groundwater recharge amount into the middle Khorat aquifer and to assess safe yield in the aquifer. The groundwater recharges potential was estimated by the overlay method for several thematic layers, consisting of lithology, soil, land use, slope, lineaments density and drainage density, and finally multiplied by the annual 30-year rainfall by the ArcGIS software. According to hydrogeological characteristics and field survey, the groundwater aquifers can be divided into two aquifers: the Quaternary sediment (Q) and the Middle Khorat aquifer (Jmk). The groundwater level ranged from -37 to 35 m amsl. and groundwater flow generally orients in the north-south direction. The high recharge potentiality was about 33.9 km2 (2.3% of the area), located in the center of the area. Only 12.8% of the total precipitation infiltrates into the groundwater aquifer. As per the model results, the groundwater balance in Jmk aquifer of dry and rainy seasons in 2015, as well as the consecutive dry season in 2016 are 0.33, 0.32, and 0.38 Mm3/day, respectively. The study area can pump groundwater up to 27,286 m3/d or about 2 times the current pumping rate. Interestingly, when increasing pumping rate from 10 to 200%, drawdowns in the central of the study area around the industrial areas, appeared to be intensively increased in the range of 2.5-4.0 m. The first-hand recharge potential and safe yield information can be used to develop an effective groundwater exploration for agricultural purposes and to estimate suitable pumping rates in order to obtain long-term sustainable groundwater utilization without adversely affecting the environment.
DOI: 10.17188/1720608
title: Materials Data on Cu by Materials Project

description: Cu is Protactinium-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu is bonded in a 10-coordinate geometry to ten equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å.
DOI: 10.14457/cu.the.2016.226
title: Optimization of d-lactic acid fermentation by Sporolactobacillus kofuensis SB7-2 to increase productivity

description: D-lactic acid now gains many interest in both research and industry levels since the discovery of the superior properties of stereocomplex polylactic acid. Nonetheless, the commercial production of D-lactic acid is still limited compared to the existing facilities for L-lactate to be widely used in food and pharmaceutical industries. Thus, this leaves the room for future research and development for pursuing industrial production. Recent studies reported fermentation of D-lactic acid by Sporolactobacillus sp. including S. laevolacticus and S. nakayamae but to date there is no D-lactic acid fermentation study of S. kofuensis found in the literatures. The in-house isolate, SB7-2, screened from the tree bark collected from the natural habitat in Saraburi was tested for its ability to produce D-lactic acid. From bacterial identification, SB7-2 acquired the high similarity percentage to S. kofuensis (99.86 %). From the preliminary results, S. kofuensis SB7-2 could produce D-lactic acid at the final titer up to 112 g/L with the remarkable yield of 0.93 g/g and productivity of 1.6 g/L·h from simple medium containing 120 g/L glucose during anaerobic cultivation in the shaken flask. To develop the valid fermentation platform for this isolate, several key successful fermentation factors were optimized both in the shake flask and the stirred fermentor. Those inclued the age of slant, inoculum size, initial glucose concentration, preculture time, mixing, and oxygen. With the optimized conditions determined in this study, the highest D-lactic acid of 98.95 g/L with the yield 0.96 g/g and the productivity of 3.97 g/L·h was obtained within 24 h. This productivity was 2.5 times higher than that from the preliminary result in the shake flask culture.
DOI: 10.17188/1720610
title: Materials Data on Li4Ni3Sb5O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.227
title: Opn immobization on surface-graftedpoly(acrylic acid)brushes to promote osteoblast adhesion and proliferation

description: In this research, glass substrates were grafted with poly(acrylic acid) (PAA) brushes via surface-initiated reversible addition-fragmentation chain transfer (RAFT) polymerization. 1H NMR analysis of PAA formed in solution indicated that the polymerization was well-controlled. Osteopontin (OPN) synthesized from Tobacco plant was then immobilized on the surface-grafted PAA brushes (SiO2/Si-OPN) using EDC/NHS as coupling agents. Stepwise surface modification was verified by water contact angle measurements, Fourier transform-infrared spectroscopy (FT-IR), x-ray photoelectron spectroscopy (XPS) and atomic-force microscopy (AFM). Quantification of OPN immobilized on surface was determined by ELISA assay. The percentages of OPN immobilization efficiency were higher than 95% at all concentration tested. MC-3T3-E1 cells cultured on the SiO2/Si-OPN were better spreading than those on pristine glass substrate and gelatin-modified surface. Moreover, polymerase chain reaction (PCR) analysis indicated that expression levels of the following genes, namely collagen I (Col I), Osterix (Osx), Runt-related transcription factor 2 (Runx2) of MC-3T3-E1 cells on the SiO2/Si-OPN were higher as compared with those on pristine glass substrates and gelatin-modified surface. As determined by MTT assay, OPN could not promote cell proliferation. These results indicated that OPN immobilization on surface-grafted poly (acrylic acid) brushes can promote osteoblast adhesion and differentiation implying that OPN can potentially be used for bone tissue engineering applications.
DOI: 10.17188/1720611
title: Materials Data on Zr3Fe2Si3 by Materials Project

description: Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.88 Å. In the second Zr2+ site, Zr2+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent FeSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent FeSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.72–3.06 Å. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with three equivalent FeSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.27–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr2+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr2+ and two equivalent Fe3+ atoms.
DOI: 10.14457/cu.the.2016.228
title: Synthesis of mansonone derivatives as antibacterial agents

description: Seven compounds isolated from the CH2Cl2 extract of Mansonia gagei Drumm. heartwoods, i.e. mansorin A (1), mansorin B (2), mansorin C (3), mansonone C (4), mansonone E (5), mansonone G (6), and mansonone H (7), were evaluated for their antibacterial activities towards Staphylococcus aureus ATCC 25923, Streptococcus mutans ATCC 25175, Streptococcus sobrinus KCCM 11898, Propionibacterium acnes KCCM 41747, and Salmonella typhi ATCC 422. 6 displayed good activity and was obtained in large amount among other mansonones, therefore some derivatives of mansonone G were carried out and their antibacterial activity were evaluated. Twenty mansonone G derivatives (G01 – G20) were obtained by modified the hydroxyl group at C6 of 6. Among these derivatives, G02 – G20 were identified as new semisynthetic compounds. In antibacterial activity, most of mansonone G derivatives showed better activity than 6. G07 and G08 displayed sixty-four times lower in MIC than its natural 6. Moreover, anti-adipogenic activity was also performed to all compounds. 4 and 6 possessed the suppression in 3T3-L1 pre-adipocytes differentiation. The suppression were also observed by G15, G16, and G17. Further investigation on their mechanism indicated that G15, G16, and G17 had potential activity in adipogenesis by suppressing the production of adiponectin.
DOI: 10.14457/cu.the.2016.229
title: Effect of probiotic on shrimp immune system and protection against Vibrio parahaemolyticus infection

description: Lactic acid bacteria (LAB) are proposed as potential probiotic candidates in aquaculture and also known to be present in the gut of healthy aquatic animals. To isolate LAB from the gut of the white shrimp Litopenaeus vannamei, intestines were collected and the isolation of 89 LAB isolates was carried out using the MRS selective agar plate. The 16S ribosomal DNA (16S rDNA) sequence analysis reveals that most of the bacterial isolates identified from shrimp guts are the strain of LAB. Two candidate probiotics, Lactobacillus plantarum and Lactococcus lactis were selected for in vitro antimicrobial activity assay. The results indicated that cell-free supernatant of two probiotics contained antimicrobial substances actively against Vibrio parahaemolyticus causing Early mortality syndrome (EMS)/Acute Hepatopancreatic Necrosis Disease (AHPND) (VPAHPND). Administrations of two probiotic-supplemented feed enhanced the survival rate of shrimp upon infection with VPAHPND. In order to investigate the effect of the two probiotic strains on the shrimp innate immune system, immune activity and mRNA levels were monitored. The results indicated that oral administration of probiotic increased the level of prophenoloxidase and SOD activities. Moreover, expression levels of LvproPO1 and LvproPO2, but not LvPacifastin-like in midgut are significantly up-regulated after probiotic L. plantarum and L. lactis feeding. To examine the involvement of proPO-related genes in VPAHPND infection, temporal gene expressions were analyzed and showed that the LvproPO1 transcript level was downregulated at 24-48h and then returned to non-stimulated levels at 72 h. These finding suggests that two candidate probiotic LAB could enhance the immune system of shrimp L. vannamei and increase the resistance to VPAHPND infection.
DOI: 10.17188/1720613
title: Materials Data on Pr6Mn23 by Materials Project

description: Pr6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.98–3.14 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form MnPr3Mn9 cuboctahedra that share corners with twelve MnPr3Mn9 cuboctahedra and faces with twelve MnPr4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.65 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.54 Å. In the third Mn site, Mn is bonded to four equivalent Pr and eight Mn atoms to form a mixture of corner and face-sharing MnPr4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.68 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. All Mn–Mn bond lengths are 2.93 Å.
DOI: 10.17188/1720614
title: Materials Data on Nd2BeGa2O7 by Materials Project

description: BeNd2Ga2O7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Be–O bond lengths are 1.67 Å. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–3.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ga2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONd3Ga tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.14457/cu.the.2016.230
title: Conversion of cellulose to levulinic acid and lactic acid in hot compressed water

description: In this research, I studied cellulose conversion into levulinic acid and lactic acid. Cellulose in biomass is considered as a renewable carbon source because of decreasing of fossil fuel in the world. I studied the effect of hot compressed water with carbon dioxide process on cellulose conversion into levulinic acid and I also studied the effect of metal oxides as a catalyst on cellulose conversion into lactic acid. Moreover, the optimum condition, amount of catalyst, the type of catalyst, and reusability of catalyst were investigated. The results are divided as three parts. First part, I reported that the use of hot compressed water with carbon dioxide could be directly converted cellulose to levulinic acid and that the yield of levulinic acid slightly differed when carbon dioxide is added into reaction. Thus, I concluded that the use of hot compressed water with carbon dioxide was not enough for cellulose conversion into levulinic acid. Second part, I studied the effect of metal oxides on cellulose conversion into lactic acid. The result showed that ZrO2 gave the high yield of lactic acid. I obtained 21.2% yield of lactic acid by using ZrO2 as a catalyst. The optimum condition for cellulose conversion was reaction temperature 473 K, reaction time 6 h. Many ZrO2 was characterized to understand correlation between the yield of lactic acid and properties of catalyst. I found that the amount of acid site and base site of catalyst played an important role for cellulose conversion into lactic acid. The result of reusability of catalyst showed that the yield of lactic acid slightly decreased after the first reaction. Third part, I studied the effect of mixed metal oxides on cellulose conversion into lactic acid. Various mixed metal oxide were used in reaction. The results showed that 10%ZrO2-Al2O3 gave the 25.3 % yield of lactic acid.
DOI: 10.17188/1720615
title: Materials Data on Li3Fe3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.231
title: Free radical scavenging and antiproliferation of peptide from chicken feather meal

description: A free radical is an atom or compound, which contains a lone pair electron reactive to cells and molecules in the human body. The free radical cannot be eliminated and plays an important role in many diseases such as coronary thrombosis, cancer, Alzheimer’s, and arthritis. The antioxidant system in the body is one of the mechanisms that respond to free radicals. In this research peptides from chicken feather meal protein hydrolysates with microbial proteases (Alcalase®, Flavourzyme® and Neutrase®) were prepared and their antioxidant activities determined. Peptide fractions derived from chicken feather meal hydrolyzed by 5% Neutrase®, shown the highest DPPH and ABTS radical scavenging activity with IC50 values of 16.45±0.23 and 9.34±0.08 µg/mL, respectively. Peptide fractions were fractionated using molecular weight cut-offs of 10, 5, 3 and 0.65 kDa membranes and their antioxidant properties further analyzed. Of the fractions, MW &lt; 0.65 kDa (F5 fraction) exhibited high levels of free radical scavenging activities towards DPPH and ABTS with IC50 values of 1.72±0.04 and 0.42±0.02 µg/mL, respectively. The F52 fraction from Superdex® 75 column presented the highest scavenging activities on DPPH and ABTS radicals with IC50 values of 7.35±0.30 and 14.79±0.24 µg/mL, respectively. The F52 fraction was purified using RP-HPLC and separated into three fractions (F521, F522, and F523). All fractions exhibited very strong DPPH radical scavenging activities (32.01±2.17, 22.52±4.87 and 59.66±5.89 µg/mL), and all fractions were identified by mass spectrometry as Phe-Asp-Asp-Arg-Gly-Arg-X (FDDRGRX, 875 Da), Val-Thr-Leu-Ala-Val-Thr-Lys-His (VTLAVTKH, 868 Da) and Val-Ser-Glu-Ile-X-Ser-Ile-Pro-Ile-Ser (VSEIXSIPIS, 1,055 Da), respectively. Furthermore, the F52 fraction could protect hydroxyl radical-induced DNA damage as shown in pKS, pUC19, and pBR322. In addition, as concerns cancer, the F52 fraction possessed high antiproliferative activity in human SW620 colon cancer cell lines using an MTT assay with IC50 values of 26.37±2.87 µg/mL, and 0.5% of the F52 fraction (protein content as 0.31 µg/mL) could induce apoptosis as measured by an FITC Annexin V Apoptosis Detection Kit with PI using flow cytometry and increased caspase 3 and 8 activities in SW620 cells for 24 and 48 h. Hence, F52 fraction could be used as a new natural antioxidant and source of antiproliferative activities for drug development.
DOI: 10.17188/1720616
title: Materials Data on CsPSO2 by Materials Project

description: CsPSO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.91 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–3.85 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms.