cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/uanplcclsmjgej-uhfffaoysa-n.1
title: C26H23BrF3NO5Si
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)

description: This dataset contains experimental data from a sample (InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/uanplcclsmjgej-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3-NBA): 594/596 (15/13) [M+H]+, 452/454 (20/22), 299 (40), 294/296 (100/96). HRMS-FAB (m/z): [M]+ calcd for C26H24O5N79BrF3Si, 594.0559; found, 594.0561.
DOI: 10.15161/oar.it/23640
title: CovidStat project data

description: This record contains the daily updated data of the CovidStat project. CovidStat is a project carried out by the CovidStat Working Group at INFN, whose creation was promoted within the Italian National Institute of Nuclear Physics with the aim of making a statistical analysis of the data provided daily by the Civil Protection on the spread of the pandemic in Italy. CovidStat data can interactively be browsed at https://covid19.infn.it.
description: The software to process this Root TTree is in the related identifier. Be sure to use the right corresponding version, based on the data in which Root TTree was generated.
DOI: 10.17632/3shggksyv3.1
title: Data for: Vertical distribution of larval Pacific bluefin tuna, Thunnus orientalis, in the Japan Sea

description: Database of larval sampling observations in 2016 and 2017 with environmental values. The P and J in the "Area" column denote the observation in the Nansei area and the Japan Sea, respectively; "1" and "5" in the gear column denote "ring net" and "Tucker trawl", respectively; "pbf" means collected numbers of the Pacific bluefin tuna larvae in a net (inds per tow).
DOI: 10.5281/zenodo.3813958
title: Umbrella simulation data of MDM2/p53

description: Umbrella simulation data of MDM2/p53. Pulling simulation: start from bound MDM2/p53 to pull the ligand out Pushing simulation: start from unbound p53 to push it bind to MDM2 Details of umbrella simulation parameters can be found in simulation set-up folders.
DOI: 10.5281/zenodo.3813959
title: Umbrella simulation data of MDM2/p53

description: Umbrella simulation data of MDM2/p53. Pulling simulation: start from bound MDM2/p53 to pull the ligand out Pushing simulation: start from unbound p53 to push it bind to MDM2 Details of umbrella simulation parameters can be found in simulation set-up folders.
DOI: 10.7910/dvn/0feafr/fmhl4m
title: data_covid_provinsi.tab

description: :unav
DOI: 10.14272/jxkjabriocctbf-khomtplrsa-n.1
title: C26H23BrF3NO5Si
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-20-10-6-9-18-21(32)15-7-4-5-8-16(15)22(33)25(18,20)23(34)17-13-14(11-12-19(17)27)31-24(35)26(28,29)30/h4-8,10-13,18,20H,9H2,1-3H3,(H,31,35)/t18-,20-,25-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-20-10-6-9-18-21(32)15-7-4-5-8-16(15)22(33)25(18,20)23(34)17-13-14(11-12-19(17)27)31-24(35)26(28,29)30/h4-8,10-13,18,20H,9H2,1-3H3,(H,31,35)/t18-,20-,25-/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) infrared absorption spectroscopy (IR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/jxkjabriocctbf-khomtplrsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-20-10-6-9-18-21(32)15-7-4-5-8-16(15)22(33)25(18,20)23(34)17-13-14(11-12-19(17)27)31-24(35)26(28,29)30/h4-8,10-13,18,20H,9H2,1-3H3,(H,31,35)/t18-,20-,25-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3-NBA): 594/596 (28/24) [M+H]+, 299 (36), 294/296 (91/87). HRMS-FAB (m/z): [M]+ calcd for C26H24O5N79BrF3Si, 594.0559; found, 594.0561.
DOI: 10.14272/jxkjabriocctbf-khomtplrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-20-10-6-9-18-21(32)15-7-4-5-8-16(15)22(33)25(18,20)23(34)17-13-14(11-12-19(17)27)31-24(35)26(28,29)30/h4-8,10-13,18,20H,9H2,1-3H3,(H,31,35)/t18-,20-,25-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 197.8 (Cq, 1 × C=O), 197.4 (Cq, 1 × C=O), 194.8 (Cq, 1 × C=O), 155.0 (q, 2J = 38.0 Hz, 1 × COCF3), 139.8 (Cq, 1 × CqAr), 137.5 (Cq, 1 × CqAr), 135.4 (+, 1 × CHAr), 135.0 (Cq, 1 × CqAr), 134.7 (+, 1 × CHAr), 134.0 (Cq, 1 × CqAr), 133.4 (+, 1 × CHAr), 131.2 (+, 1 × C=CH), 127.0 (+, 1 × CHAr), 126.2 (+, 1 × C=CH), 125.8 (+, 1 × CHAr), 123.4 (+, 1 × CHAr), 120.5 (+, 1 × CHAr), 118.1 (Cq, 1 × CqAr), 115.6 (q, 1J = 290.0 Hz, 1 × CF3), 70.7 (Cq, 1 × Cq), 68.0 (+, 1 × CH), 45.7 (+, 1 × CH), 21.2 (–, 1 × CH2), -0.6 (+, 3 × SiCH3).
DOI: 10.14272/jxkjabriocctbf-khomtplrsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-20-10-6-9-18-21(32)15-7-4-5-8-16(15)22(33)25(18,20)23(34)17-13-14(11-12-19(17)27)31-24(35)26(28,29)30/h4-8,10-13,18,20H,9H2,1-3H3,(H,31,35)/t18-,20-,25-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ): 1732 (s), 1701 (m), 1687 (vs), 1664 (s), 1592 (w), 1545 (s), 1472 (w), 1279 (s), 1254 (vs), 1187 (vs), 1157 (vs), 1079 (s), 1061 (vs), 1044 (s), 909 (w), 867 (vs), 841 (vs), 765 (m), 738 (s), 691 (vs), 670 (m), 611 (m), 497 (m), 475 (m), 416 (m) cm–1.
DOI: 10.14272/uanplcclsmjgej-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.26 (brs, 1H, NH), 8.08 (s, 1H, CHAr), 8.05 (d, 3J = 7.8 Hz, 1H, CHAr), 7.97 (d, 3J = 7.8 Hz, 1H, CHAr), 7.76 (td, 3J = 7.6 Hz, 4J = 1.3 Hz, 1H, CHAr), 7.68 (td, 3J = 7.6 Hz, 4J = 1.3 Hz, 1H, CHAr), 7.54 (s, 2H, CHAr), 6.04-6.00 (m, 1H, C=CH), 5.85-5.81 (m, 1H, C=CH), 5.38 (d, 3J = 5.2 Hz, 1H, C(OTMS)H), 3.90 (dd, 3J = 11.6, 6.6 Hz, 1H, COCH), 2.58-2.52 (m, 1H, CHH), 2.12-2.05 (m, 1H, CHH), 0.01 (s, 9H, Si(CH3)3).Impurities: spectrum contains ethyl acetate signals at 4.12, 2.05 and 1.26 ppm, water signal at 1.56 ppm, unknown signal at 0.16 ppm and a grease signal at 0.07 ppm.
DOI: 10.14272/uanplcclsmjgej-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 196.2 (Cq, 1 × C=O), 196.0 (Cq, 1 × C=O), 192.8 (Cq, 1 × C=O), 155.2 (q, 2J = 38.0 Hz, 1 × COCF3), 138.9 (Cq, 1 × CqAr), 135.5 (+, 1 × CHAr), 135.5 (+, 1 × CHAr), 134.6 (Cq, 1 × CqAr), 134.4 (+, 1 × CHAr), 134.1 (Cq, 1 × CqAr), 133.8 (Cq, 1 × CqAr), 127.6 (+, 1 × C=CH), 127.5 (+, 1 × CHAr), 127.4 (+, 1 × CHAr), 127.2 (+, 1 × C=CH), 123.7 (+, 1 × CHAr), 120.4 (+, 1 × CHAr), 118.4 (Cq, 1 × CqAr), 115.7 (q, 1J = 291.0 Hz, 1 × CF3), 73.7 (Cq, 1 × Cq), 66.1 (+, 1 × CH), 46.1 (+, 1 × CH), 28.0 (–, 1 × CH2), 0.6 (+, 3 × SiCH3).Impurities: spectrum contains ethyl acetate signals at 60.6, 21.2 and 14.3 ppm.
DOI: 10.14272/uanplcclsmjgej-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H23BrF3NO5Si/c1-37(2,3)36-19-9-6-12-25(20(19)21(32)15-7-4-5-8-16(15)22(25)33)23(34)17-13-14(10-11-18(17)27)31-24(35)26(28,29)30/h4-11,13,19-20H,12H2,1-3H3,(H,31,35)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1732 (s), 1701 (m), 1687 (vs), 1664 (s), 1592 (w), 1545 (s), 1472 (w), 1279 (s), 1254 (vs), 1187 (vs), 1157 (vs), 1079 (s), 1061 (vs), 1044 (s), 909 (w), 867 (vs), 841 (vs), 765 (m), 738 (s), 691 (vs), 670 (m), 611 (m), 497 (m), 475 (m), 416 (m) cm–1.
DOI: 10.15468/6x2mx9
title: New and little-known Cheilostomata (Bryozoa, Gymnolaemata) from the NE Atlantic

description: This dataset contains the digitized treatments in Plazi based on the original journal article Berning, Björn (2013): New and little-known Cheilostomata (Bryozoa, Gymnolaemata) from the NE Atlantic. European Journal of Taxonomy 44: 1-25, DOI: http://dx.doi.org/10.5852/ejt.2013.44
DOI: 10.17632/82vxgs8t7n.4
title: Parenting Practices, Self-Control and Anti-Social Behaviors: Meta-Analytic Structural Equation Modeling

description: This study aims to clarify the nexus between effective parenting practices, low self-control, and anti-social behaviors in Gottfredson and Hirschi’s General Theory of Crime. The analysis included 72 articles reporting 255 effect sizes (N = 94,604). We used the method of Meta-Analytic Structural Equation Modeling to test the assumptions of GTC. In this regard, we employed Two-Stage meta-analytic Structural Equation Modeling and One Stage Meta-Analytic Structural Equation Modeling to perform MASEM and its moderators. The results of the MASEM of our structural model revealed that low self-control was a positive and significant determinant of anti-social behaviors. Effective parenting practices negatively and significantly affected low self-control. We observed that effective parenting practice has significantly negative direct and indirect effects on anti-social behaviors. That is, low self-control partially mediated the relationship between effective parenting practices and anti-social behaviors. Consistent with the construct of aggregated effective parenting practices, we found uniform patterns for models performed across the elements of effective parenting practices (i.e., emotionally supportive practices, monitoring, recognition, and effective discipline) with low self-control and anti-social behaviors. The result of moderator analyses showed that the association between low self-control and anti-social behaviors tended to be stronger when the individualistic score of countries improved. We hypothesized: 1. Negative effects of effective parenting practices on low self-control, and positive effects of low self-control on anti-social behaviors. 2. Negative effects of effective parenting practices and their elements (i.e., emotionally supportive practices, monitoring, recognition, and effective discipline) would significantly affect anti-social behaviors after controlling for the effect of low self-control. In other words, the effect of effective parenting practices and their elements would both directly influence anti-social behaviors as well as indirectly influence it via low self-control (i.e., the relationship between effective parenting practices and their elements with anti-social behaviors is partially mediated by low self-control). 3. The relationship among effective parenting practices, low self-control, and anti-social behaviors, in model representing the data best, is invariant according to mean age, individualism score, female percentage, kinds of anti-social behavior, mode of assessment, self-control measurements, and the kind of design that data was extracted from.
DOI: 10.3886/e119321
title: Study of the mental health status of medical personnel dealing with new coronavirus pneumonia

description: This paper studied the relationship between personality traits and mental health conditions of medical personnel to provide a basis and reference for the implementation of targeted education on mental health. A self-report inventory, the Symptom Checklist-90 (SCL-90), was used to investigate the mental health status of 548 medical personnel dealing with the new coronavirus pneumonia in eight provinces and cities of China.The overall mean SCL-90 score and mean values of factors (somatization, obsessive-compulsive, anxiety, phobic anxiety, and psychoticism) of the medical personnel were significantly higher than in the norm group (p &lt; 0.05), while their average interpersonal sensitivity score was significantly lower (p &lt; 0.01). In addition, personal factors affecting the mental health status of medical personnel were identified. ( all p &lt; 0.05). The overall mental health status of medical personnel responding to new coronavirus pneumonia is generally higher than that of the norm group in China. The results of this study should contribute to measures to alleviate the psychological pressures on medical personnel dealing with the new coronavirus epidemic in China.
DOI: 10.3886/e119321v1
title: Study of the mental health status of medical personnel dealing with new coronavirus pneumonia

description: This paper studied the relationship between personality traits and mental health conditions of medical personnel to provide a basis and reference for the implementation of targeted education on mental health. A self-report inventory, the Symptom Checklist-90 (SCL-90), was used to investigate the mental health status of 548 medical personnel dealing with the new coronavirus pneumonia in eight provinces and cities of China.The overall mean SCL-90 score and mean values of factors (somatization, obsessive-compulsive, anxiety, phobic anxiety, and psychoticism) of the medical personnel were significantly higher than in the norm group (p &lt; 0.05), while their average interpersonal sensitivity score was significantly lower (p &lt; 0.01). In addition, personal factors affecting the mental health status of medical personnel were identified. ( all p &lt; 0.05). The overall mental health status of medical personnel responding to new coronavirus pneumonia is generally higher than that of the norm group in China. The results of this study should contribute to measures to alleviate the psychological pressures on medical personnel dealing with the new coronavirus epidemic in China.
DOI: 10.5519/qd.mrdcevzi
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (7061 records)
DOI: 10.1285/i20705948v13n1p16
title: Optional analyses of crossover trials having two treatments and a placebo

description: The assumption of carryover effects is unavoidable due to the very nature of crossover designs. Even in case of crossover design with washout period, the hypothesis of no carryover effect should be tested and established. On the other hand, this assumption makes the analysis difficult and potentially biased or inefficient in case of two treatment two period crossover design. For a reasonable estimation, experimenters are advocated to employ a two period three treatment crossover designs, or a three period two treatment crossover design. In this article, we present optional analyses of a uniform three period three treatment crossover design, consisting of a placebo and two active treatments. We develop a test for detecting presence of carryover effects which directs experimenter for a proper analysis of his crossover trial. We present ANOVA for each of the three possible carryover models, that both, single, or none of the active treatments has carryover effect, and illustrate through an example.
DOI: 10.14272/uxhjhtbprqffkm-uhfffaoysa-n.1
title: C23H21IO5
title: InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3). The datasets from the following experiments are available: electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uxhjhtbprqffkm-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) EI (m/z, 70 eV): 504 (12) [M]+, 473 (28) [M–OCH3]+, 231 (100). HRMS-EI, C23H22O3127I): calc. 473.0614; found 473.0616.
DOI: 10.14272/uxhjhtbprqffkm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (300 MHz, CDCl3, ppm) δ = 8.21–8.15 (m, 1H, CHAr), 8.08–8.02 (m, 1H, CHAr), 7.85–7.68 (m, 3H, CHAr), 7.29 (td, 3J = 7.6 Hz, 4J = 1.2 Hz, 1H, CHAr), 7.07 (td, 3J = 7.7 Hz, 2J =1.6 Hz, 1H, CHAr), 6.91 (dd, 3J = 7.7 Hz, 4J = 1.6 Hz, 1H, CHAr), 3.63 (dd, J = 13.9, 4.1 Hz, 1H, CH), 3.21 (s, 3H, OCH3), 3.14 (s, 3H, OCH3), 2.69–2.58 (m, 1H, CHH), 2.27 (ddd, J = 13.6, 4.1, 3.0 Hz, 1H, CHH), 2.10–1.97 (m, 1H, CHH), 1.85 (td, J = 13.4, 4.1 Hz, 1H, CHH), 1.67–1.53 (m, 1H, CHH), 1.40 (t, 2J = 13.8 Hz, 1H, CHH).Impurities: spectrum contains grease signal at 0.07 ppm.
DOI: 10.14272/uxhjhtbprqffkm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (76 MHz, CDCl3, ppm) δ = 201.0 (Cq, 1 × C=O), 195.8 (Cq, 1 × C=O), 193.1 (Cq, 1 × C=O), 143.6 (Cq, 1 × CqAr), 140.2 (+, 1 × CHAr), 135.3 (Cq, 1 × CqAr), 134.3 (+, 1 × CHAr), 134.0 (Cq, 1 × CqAr), 133.4 (+, 1 × CHAr), 131.2 (+, 1 × CHAr), 127.3 (+, 3 × CHAr), 126.1 (+, 1 × CHAr), 98.2 (Cq, 1 × CqOCH3), 91.5 (Cq, 1 × CqAr), 69.4 (Cq, 1 × Cq), 51.7 (+, 1 × CH), 47.9 (+, 1 × OCH3), 47.7 (+, 1 × OCH3), 34.9 (–, 1 × CH2), 28.7 (–, 1 × CH2), 26.3 (–, 1 × CH2).Impurities: spectrum contains unknown signals at 127.3 and 51.6 ppm.
DOI: 10.14272/uxhjhtbprqffkm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H21IO5/c1-28-22(29-2)11-12-23(21(27)16-9-5-6-10-18(16)24)17(13-22)19(25)14-7-3-4-8-15(14)20(23)26/h3-10,17H,11-13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 395 (w), 424 (w), 445 (m), 487 (w), 561 (w), 596 (w), 636 (m), 674 (w), 691 (s), 732 (vs), 744 (vs), 759 (s), 772 (s), 785 (m), 807 (w), 823 (m), 846 (m), 902 (m), 929 (vs), 982 (s), 1006 (s), 1045 (vs), 1081 (vs), 1112 (s), 1143 (vs), 1160 (w), 1218 (vs), 1255 (vs), 1358 (w), 1425 (w), 1459 (w), 1562 (w), 1591 (m), 1680 (vs), 2830 (w), 2936 (w), 2949 (w) cm–1.
DOI: 10.14272/ymlgbyytihvwrb-yadaresesa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H20BrNO4/c1-13-9-10-24(23(30)18-12-15(26-14(2)27)7-8-20(18)25)19(11-13)21(28)16-5-3-4-6-17(16)22(24)29/h3-9,12,19H,10-11H2,1-2H3,(H,26,27)/t19-,24+/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3‑NBA): 466/468 (19/20) [M+H]+, 242 (97), 240 (100). HRMS-FAB (m/z): [M]+ calcd for C24H21O4N79Br, 466.0654; found, 466.0652.
DOI: 10.14272/ymlgbyytihvwrb-yadaresesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H20BrNO4/c1-13-9-10-24(23(30)18-12-15(26-14(2)27)7-8-20(18)25)19(11-13)21(28)16-5-3-4-6-17(16)22(24)29/h3-9,12,19H,10-11H2,1-2H3,(H,26,27)/t19-,24+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.09 (dd, 3J = 7.7 Hz, 4J = 1.3 Hz, 1H, CHAr), 8.03 (brs, 1H, NH), 7.99 (dd, 3J = 7.7 Hz, 4J = 1.4 Hz, 1H, CHAr), 7.74 (td, 3J = 7.5 Hz, 4J = 1.4 Hz, 1H, CHAr), 7.67 (td, 3J = 7.5 Hz, 4J = 1.4 Hz, 1H, CHAr), 7.54 (t, 4J = 1.5 Hz, 1H, CHAr), 7.42 (d, 4J = 1.5 Hz, 2H, CHAr), 5.27 (tq, 4J = 3.5, 1.7 Hz, 1H, C=CH), 3.74 (dd, 3J = 8.2, 6.6 Hz, 1H, CH), 2.84 (ddq, 2J = 17.4 Hz, 3J = 4.1 Hz, 4J = 1.9 Hz, 1H, CHH), 2.49 (ddq, 2J = 17.4 Hz, 3J = 4.2 Hz, 4J = 2.1 Hz, 1H, CHH), 2.40–2.19 (m, 2H, CH2), 2.13 (s, 3H, COCH3), 1.62 (d, 4J = 2.0 Hz, 3H, CH=CCH3). Impurities: spectrum contains ethyl acetate signals at 4.12, 2.05 and 1.26 ppm as well as the signals of the other regioisomer (for example 7.51, 5.36, 3.62, 2.77 and 1.58 ppm.
DOI: 10.14272/ymlgbyytihvwrb-yadaresesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H20BrNO4/c1-13-9-10-24(23(30)18-12-15(26-14(2)27)7-8-20(18)25)19(11-13)21(28)16-5-3-4-6-17(16)22(24)29/h3-9,12,19H,10-11H2,1-2H3,(H,26,27)/t19-,24+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 200.2 (Cq, 1 × C=O), 196.4 (Cq, 1 × C=O), 194.6 (Cq, 1 × C=O), 169.0 (Cq, 1 × CqAr), 139.1 (Cq, 1 × CqAr), 137.1 (Cq, 1 × CqAr), 135.3 (+, 1 × CHAr), 134.4 (+, 1 × CHAr), 134.3 (+, 1 × CHAr), 134.1 (Cq, 1 × CqAr), 133.0 (Cq, 1 × CqAr), 132.3 (Cq, 1 × Cq), 127.6 (+, 1 × CHAr), 127.0 (+, 1 × CHAr), 122.4 (+, 1 × CHAr), 118.2 (+, 1 × CHAr), 117.7 (+, 1 × C=CH), 113.7 (Cq, 1 × Cq), 67.7 (Cq, 1 × Cq), 49.9 (+, 1 × CH), 29.9 (–, 1 × CH2), 28.6 (–, 1 × CH2), 24.6 (+, 1 × COCH3), 23.2 (+, 1 × C=CCH3). Impurities: spectrum contains ethyl acetate signals at 118.0, 60.6, 21.2 and 14.3 ppm and signals of the other regioisomer (for example 200.0, 196.8, 194.1, 171.4, 139.2, 131.1, 118.8, 113.4, 68.9, 49.5, 30.3, 27.0, 23.4 ppm).
DOI: 10.5281/zenodo.3814108
title: Molecular dynamics simulation data of regulatory ACT domain dimer of human phenylalanine hydroxylase (PAH) (dimer only)

description: Raw data of molecular dynamics simulations of regulatory ACT domain dimer. Simulation starts from the crystal pose (PDB: 5FII) and is motivated by this paper: Yunhui Ge, Elias Borne, Shannon Stewart, Michael R. Hansen, Emilia C. Arturo, Eileen K. Jaffe and Vincent A. Voelz. <em>Simulation of the regulatory ACT domain of human PAH unveil the mechanism of phenylalanine binding.</em> J. Biol. Chem., 2018, 293(51), pp 19532-19543
DOI: 10.5281/zenodo.3814109
title: Molecular dynamics simulation data of regulatory ACT domain dimer of human phenylalanine hydroxylase (PAH) (dimer only)

description: Raw data of molecular dynamics simulations of regulatory ACT domain dimer. Simulation starts from the crystal pose (PDB: 5FII) and is motivated by this paper: Yunhui Ge, Elias Borne, Shannon Stewart, Michael R. Hansen, Emilia C. Arturo, Eileen K. Jaffe and Vincent A. Voelz. <em>Simulation of the regulatory ACT domain of human PAH unveil the mechanism of phenylalanine binding.</em> J. Biol. Chem., 2018, 293(51), pp 19532-19543
DOI: 10.1285/i20705948v13n1p31
title: Assessing the lifetime performance index of products with two-parameter Rayleigh Distribution under progressively type II right censored samples

description: In practice, process capability indices (PCIs) are widely used in the field of quality control. The lifetime performance index (CL) is used to measure process potential and performance, where L is the lower specification limit. In this paper, we apply data transformation technology to construct a maximum likelihood estimator (MLE) of CL under the two-parameter Rayleigh distribution based on the progressively type II right censored sample. The MLE of CL is then utilized to develop a hypothesis testing procedure. Finally, we give the Monte Carlo power simulation to assess the behavior of the lifetime perform index.