cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19355285
title: MEME data table of NOD-1 in Ungulates

description: We ran a meme analysis using datamonkey to find sites that have undergone episodic positive selection. Here, the alpha value represents the dS, or rate of synonymous substitution. dN, the rate of non-synonymous substitutions, is represented by two variables: beta plus and beta minus. The sites are under positive selection when beta positive is greater than alpha. Statistical significance is calculated using the likelihood ratio test. Our p value was calculated to be 0.1.<br>After finding the sites of positive selection we used the locations of domains annotated by HMMR scan to label each site of diversifying selection’s respective domain. Sites of positive selection in unannotated domains were excluded from our data. Overall, we found that there were 18 sites of positive selection in the NOD-1 domain, 6 sites of positive selection in LRR domains, and 3 sites of positive selection in the CARD domain.
DOI: 10.6084/m9.figshare.19355285.v1
title: MEME data table of NOD-1 in Ungulates

description: We ran a meme analysis using datamonkey to find sites that have undergone episodic positive selection. Here, the alpha value represents the dS, or rate of synonymous substitution. dN, the rate of non-synonymous substitutions, is represented by two variables: beta plus and beta minus. The sites are under positive selection when beta positive is greater than alpha. Statistical significance is calculated using the likelihood ratio test. Our p value was calculated to be 0.1.<br>After finding the sites of positive selection we used the locations of domains annotated by HMMR scan to label each site of diversifying selection’s respective domain. Sites of positive selection in unannotated domains were excluded from our data. Overall, we found that there were 18 sites of positive selection in the NOD-1 domain, 6 sites of positive selection in LRR domains, and 3 sites of positive selection in the CARD domain.
DOI: 10.6084/m9.figshare.16886155
title: A database of crystal-bearing magmas for the calibration of a rheological model

description: The database consists of rheological data for liquid-solid systems, reported as an excel file with 3 different sheets, distinguishing natural, synthetic, and analogue materials. For each case we report: Paper (citation), Material (Analogue), Method (of investigation), Temperature T (°C), Crystal fraction (Ф), Mean Aspect Ratio (R), Strain rate (s^-1), Log melt viscosity (Pa s log units), Log apparent viscosity (Pa s log units), Log relative viscosity.The database include:1-Bibliographic research including over 1400 rheological data taken from over 40 scientific papers (Database_ScientificData.xlsx)2-Instructions to read the database file and associated references (Instructions.txt)3-Spreadsheet for the calculation of the crystal-bearing magma viscosity, according to the proposed model (Parameterization_ScientificData.xlsx).
DOI: 10.6084/m9.figshare.19355369.v1
title: FigS8_G-Block.xlsx

description: Gives the g-block sequence for the constructs of FigS8
DOI: 10.6084/m9.figshare.19355369
title: FigS8_G-Block.xlsx

description: Gives the g-block sequence for the constructs of FigS8
DOI: 10.34740/kaggle/dsv/3299440
title: Mahanagar Yatayat Dataset
DOI: 10.17632/zrrjkfzrfz.1
title: LINF_230018300

description: protein of unknown function - conserved
Leishmania infantum (strain JPCM5)
DOI: 10.17632/yw3vj42jxr.1
title: LINF_230018400

description: protein of unknown function - conserved
Leishmania infantum (strain JPCM5)
DOI: 10.17632/p2yy9dgr4v.1
title: LINF_230017200

description: sucrose hydrolase-like protein
Leishmania infantum (strain JPCM5)
DOI: 10.17632/nfxbdk8z2w.1
title: LINF_230017800

description: cytosolic leucyl aminopeptidase
Leishmania infantum (strain JPCM5)
DOI: 10.17632/2bppgd4ymy.1
title: LINF_230017300

description: Putative S-adenosyl-L-methionine-dependent methyltransferase
Leishmania infantum (strain JPCM5)
DOI: 10.17632/tjprcv5bgt.1
title: LINF_230017100

description: sucrose hydrolase-like protein
Leishmania infantum (strain JPCM5)
DOI: 10.17632/5jgxtkhkby.1
title: LINF_230018100

description: protein of unknown function - conserved
Leishmania infantum (strain JPCM5)
DOI: 10.17632/6pzcyphdg6.3
title: Insect herbivory immediately before the eclipse of the gymnosperms: The Dawangzhangzi plant assemblage of Northeastern China

description: The Supporting Information provides data, extended source records, additional photographic documentation, and a review of the literature that bolsters various aspects of the plant–insect interactions at the Dawangzhangzi (DW) locality. Rarefaction analyses of plant specimens and damage types versus surface area sampled across the DW plant assemblage are in Appendix S13. Photographic images representing continuation of Figures 2 to 5 of the main text are presented here as Appendix S14, Figures S6 to S19, detail the herbivore component communities on the major plants. These figures should be closely consulted for understanding the breadth of the functional feeding groups (FFGs) and damage types (DTs) such as on the heavily herbivorized conifer Liaoningocladus boii. Figure S19 documents evidence for antiherbivore defenses at DW. We present DW plant host specificity values in Appendix S15, descriptions and data for six new Dawangzhangzi DTs in Appendix S16, to be included in Version 4 of Guide to Insect and Other Damage Types on Compressed Plant Fossils, and documentation supporting the main text discussion in Appendices S18–S22.
DOI: 10.17632/9rxg3tc8s2.3
title: Data, metrics, and methods for arthropod and fungal herbivory at the dawn of angiosperm diversification: The Rose Creek plant assemblage of Nebraska, U.S.A.

description: Raw data and data collection example
DOI: 10.18742/19292219
title: AmBITION Trial: Brief Talking Therapies on Wards

description: Anonymised dataset and codebook for 50 participants who took part in the amBITION trial (Brief Talking Therapies on Wards; ISRCTN37625394)
DOI: 10.18742/19292219.v1
title: AmBITION Trial: Brief Talking Therapies on Wards

description: Anonymised dataset and codebook for 50 participants who took part in the amBITION trial (Brief Talking Therapies on Wards; ISRCTN37625394)
DOI: 10.6084/m9.figshare.19355444
title: FigS10_G-Block

description: Gives the sequence of the ordered G-Blocks
DOI: 10.6084/m9.figshare.19355444.v1
title: FigS10_G-Block

description: Gives the sequence of the ordered G-Blocks
DOI: 10.25345/c5xk84t44
title: MassIVE MSV000089055 - pSCoPE: Prioritized single-cell proteomics
title: The raw files, search results, and additional files in this repository are associated with the pSCoPE publication by the Slavov Lab. The pSCoPE_raw_file_guide.xlsx file is a guide to the samples associated with each raw file. The pSCoPE_pubFileGuide.xlsx is a guide to all files in this dataset.
DOI: 10.14272/yknrubpogqliks-uhfffaoysa-n.1
title: 8-nitroquinoline-2-carboxylic acid
title: InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)

description: This dataset contains experimental data from a sample (8-nitroquinoline-2-carboxylic acid, InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.6084/m9.figshare.14935458.v1
title: Th17 cell plasticity towards a T-bet-dependent Th1 phenotype is required for bacterial control in Staphylococcus aureus infection - Cellranger Output - Mouse: C57BL/6 IL17ACrexRosa26eYFP

description: Manuscript:Th17 cell plasticity towards a T-bet-dependent Th1 phenotype is required for bacterial control in <i>Staphylococcus aureus</i> infection<br>Bartsch et al. 2022<b><br></b>Mouse: C57BL/6 IL17A<sup>Cre</sup>xRosa26<sup>eYFP</sup>Organ: Kidney<br>Cells: FACS-sorted CD45<sup>+</sup>CD3<sup>+</sup>CD4<sup>+</sup>eYFP<sup>+</sup>Single Cell Dataset<br>Cellranger Pipeline (version 3.1.0) Output:1. <i>matrix.mtx.gz:</i> Count Matrix in Matrix Market format with columns as cells and rows as genes2. <i>barcodes.tsv.gz:</i> Barcodes File in tab-separated values file format, corresponds to the column-names of 1.3. <i>features.tsv.gz</i>: Feature File in tab-separated values file format, corresponds to the row-names of 1.4. <i>web_summary.html</i>: html-file, statistics and metadata from the cellranger pipeline run<br><br><br>
DOI: 10.14272/yknrubpogqliks-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (8-nitroquinoline-2-carboxylic acid)
title: InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 219.04001 (100 %), 220.04327 (11 %), 221.04506 (1 %); m/z (calc.) = 219.04003 (100 %, 12C101H714N216O4+), 220.04339 (11 %, 12C913C1H714N216O4+), 221.04428 (&lt;1 %, 12C101H714N216O318O+).
DOI: 10.14272/yknrubpogqliks-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (8-nitroquinoline-2-carboxylic acid)
title: InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.1, 148.1, 147.4, 139.6, 137.5, 132.7, 130.6, 128.1, 126.4, 121.2.
DOI: 10.14272/yknrubpogqliks-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (8-nitroquinoline-2-carboxylic acid)
title: InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3180 (m), 3099 (w), 3075 (w), 1912 (w), 1716 (m), 1664 (m), 1631 (m), 1585 (s), 1557 (m), 1522 (vs), 1493 (m), 1459 (m), 1447 (m), 1429 (m), 1387 (w), 1369 (w), 1350 (s), 1338 (vs), 1314 (s), 1298 (s), 1253 (s), 1219 (s), 1171 (m), 1130 (m), 1110 (s), 1029 (m), 1000 (w), 921 (m), 904 (m), 895 (m), 868 (s), 860 (vs), 826 (m), 803 (m), 796 (m), 780 (s), 771 (vs), 766 (s), 753 (vs), 746 (vs), 662 (s), 657 (vs), 641 (m), 607 (s), 599 (m), 589 (m), 534 (s), 511 (vs), 482 (m), 473 (s), 406 (s), 400 (s) cm–1.
DOI: 10.14272/yknrubpogqliks-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (8-nitroquinoline-2-carboxylic acid)
title: InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 10.91 (s, 1H), 8.58 (d, J = 8.5 Hz, 1H), 8.46 (d, J = 8.5 Hz, 1H), 8.32 (dd, J = 1.3 Hz, J = 7.6 Hz, 1H), 8.22 (dd, J = 1.3 Hz, J = 8.3 Hz, 1H), 7.84 (dd, J = 7.5 Hz, J = 8.4 Hz, 1H).
DOI: 10.14272/zjsfnhzuytydfn-uhfffaoysa-n.1
title: methyl 8-nitroquinoline-2-carboxylate
title: InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3

description: This dataset contains experimental data from a sample (methyl 8-nitroquinoline-2-carboxylate, InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/zjsfnhzuytydfn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 8-nitroquinoline-2-carboxylate)
title: InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 165.4, 150.2, 148.7, 139.1, 137.6, 132.0, 129.9, 127.4, 124.9, 122.8, 53.4.
DOI: 10.14272/zjsfnhzuytydfn-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (methyl 8-nitroquinoline-2-carboxylate)
title: InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3067 (m), 2965 (w), 1742 (vs), 1697 (m), 1623 (m), 1595 (m), 1564 (m), 1520 (vs), 1499 (m), 1464 (m), 1423 (m), 1367 (s), 1335 (m), 1315 (s), 1281 (vs), 1223 (s), 1192 (s), 1160 (s), 1127 (vs), 1063 (m), 1025 (m), 998 (m), 977 (s), 930 (w), 888 (m), 862 (vs), 827 (m), 799 (s), 793 (s), 767 (vs), 727 (m), 658 (vs), 601 (w), 518 (s), 498 (m), 403 (m) cm–1.
DOI: 10.14272/zjsfnhzuytydfn-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (methyl 8-nitroquinoline-2-carboxylate)
title: InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 233.05572 (100 %), 234.05894 (12 %), 235.06093 (1 %); m/z (calc.) = 233.05568 (100 %, 12C111H914N216O4+), 234.05904 (12 %, 12C1013C1H914N216O4+), 235.05993 (1 %, 12C111H914N216O318O+).
DOI: 10.14272/zjsfnhzuytydfn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 8-nitroquinoline-2-carboxylate)
title: InChI=1S/C11H8N2O4/c1-17-11(14)8-6-5-7-3-2-4-9(13(15)16)10(7)12-8/h2-6H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.42 (d, J = 8.6 Hz, 1H), 8.32 (d, J = 8.6 Hz, 1H), 8.14 (dd, J = 1.3 Hz, J = 7.5 Hz, 1H), 8.11 (dd, J = 1.4 Hz, J = 8.3 Hz, 1H), 7.73 (dd, J = 7.5 Hz, J = 8.3 Hz, 1H), 4.05 (s, 3H).
DOI: 10.14272/hxvolpknejwejm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 8-aminoquinoline-2-carboxylate)
title: InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.18 (d, J = 8.6 Hz, 1H), 8.11 (d, J = 8.5 Hz, 1H), 7.42 (dd, J = 7.6 Hz, J = 8.2 Hz, 1H), 7.16 (dd, J = 1.2 Hz, J = 8.2 Hz, 1H), 6.95 (dd, J = 1.2 Hz, J = 7.6 Hz, 1H), 5.17 (s, 2H), 4.04 (s, 3H).
DOI: 10.14272/hxvolpknejwejm-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (methyl 8-aminoquinoline-2-carboxylate)
title: InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 203.08118 (100 %) 204.08446 (12 %), 205.08678 (1 %); m/z (calc.) = 203.08150 (100 %, 12C111H1114N216O2+), 204.08486 (12 %, 12C1013C1H1114N216O2+), 205.08728 (1 %, 12C913C21H1114N216O2+, 12C111H1114N216O18O+).
DOI: 10.14272/hxvolpknejwejm-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (methyl 8-aminoquinoline-2-carboxylate)
title: InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3431 (m), 3343 (s), 3077 (w), 3041 (w), 2998 (w), 2948 (m), 1731 (vs), 1613 (vs), 1586 (s), 1504 (vs), 1473 (vs), 1449 (m), 1433 (s), 1375 (vs), 1343 (s), 1289 (vs), 1263 (vs), 1226 (m), 1190 (vs), 1149 (vs), 1129 (vs), 1090 (m), 989 (s), 960 (m), 904 (m), 869 (s), 854 (s), 842 (s), 816 (s), 790 (s), 771 (vs), 758 (vs), 717 (w), 652 (m), 613 (m), 583 (m), 526 (m), 508 (s), 445 (s), 425 (s), 350 (s), 323 (m), 320 (s), 318 (s), 313 (s), 308 (vs), 256 (vs) cm–1.
DOI: 10.14272/hxvolpknejwejm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 8-aminoquinoline-2-carboxylate)
title: InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.2, 145.3, 144.9, 137.7, 137.1, 130.2, 130.0, 121.3, 115.4, 110.3, 52.9.
DOI: 10.14272/hxvolpknejwejm-uhfffaoysa-n.1
title: methyl 8-aminoquinoline-2-carboxylate
title: InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3

description: This dataset contains experimental data from a sample (methyl 8-aminoquinoline-2-carboxylate, InChI=1S/C11H10N2O2/c1-15-11(14)9-6-5-7-3-2-4-8(12)10(7)13-9/h2-6H,12H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/fnfsjyclrpgnjn-uhfffaoysa-n.1
title: [Cu(TMG2Mequ)2](BF4)2
title: InChI=1S/2C15H20N4.2BF4.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: This dataset contains experimental data from a sample (InChI=1S/2C15H20N4.2BF4.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/fnfsjyclrpgnjn-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C15H20N4.2BF4.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeCN): m/z (found) = 287.63554 (100 %), 288.13638 (68 %), 288.63450 (90 %), 289.13563 (30 %), 289.63704 (5 %); m/z (calc.) = 287.63305 (100 %, 12C301H4063Cu14N82+), 288.13472 (32 %, 12C2913C1H4063Cu14N82+), 288.63214 (45 %, 12C301H4065Cu14N82+), 289.13382 (14 %, 12C2913C1H4065Cu14N82+), 289.63550 (2 %, 12C2813C21H4065Cu14N82+).
DOI: 10.14272/fnfsjyclrpgnjn-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C15H20N4.2BF4.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2941 (vw), 1629 (w), 1603 (vw), 1573 (m), 1520 (m), 1507 (w), 1469 (w), 1423 (w), 1401 (s), 1335 (m), 1316 (w), 1273 (w), 1226 (vw), 1165 (w), 1148 (w), 1046 (vs), 1028 (vs), 933 (w), 909 (vw), 881 (vw), 841 (m), 793 (vw), 768 (w), 704 (w), 647 (vw), 581 (vw), 542 (w), 520 (w), 444 (vw) cm–1.
DOI: 10.14272/ummqiwzyopudqu-uhfffaoysa-l.1
title: [Cu(TMG2Mequ)2](OTf)2
title: InChI=1S/2C15H20N4.2CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C15H20N4.2CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/ummqiwzyopudqu-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C15H20N4.2CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 287.63281 (100 %), 288.13425 (34 %), 288.63230 (48 %), 289.13351 (16 %), 289.63492 (3 %), 724.21853 (100 %), 725.22145 (36 %), 726.21738 (53 %), 727.21985 (18 %), 728.21930 (4 %); m/z (calc.) = 287.63305 (100 %, 12C301H4063Cu14N82+), 288.13472 (32 %, 12C2913C1H4063Cu14N82+), 288.63214 (45 %, 12C301H4065Cu14N82+), 289.13382 (14 %, 12C2913C1H4065Cu14N82+), 289.63550 (2 %, 12C2813C21H4065Cu14N82+), 724.21867 (100 %, 19F312C311H4063Cu14N816O332S+), 725.22202 (34 %, 19F312C3013C1H4063Cu14N816O332S+), 726.21686 (45 %, 19F312C311H4065Cu14N816O332S+), 727.22021 (15 %, 19F312C3013C1H4065Cu14N816O332S+), 728.22357 (2 %, 19F312C2913C21H4065Cu14N816O332S+).
DOI: 10.5281/zenodo.6351972
title: BBH mimics

description: BBH mimics.
DOI: 10.14272/ummqiwzyopudqu-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C15H20N4.2CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2941 (m), 1605 (m), 1573 (s), 1519 (s), 1508 (s), 1469 (s), 1399 (vs), 1385 (s), 1337 (s), 1260 (vs), 1223 (vs), 1142 (vs), 1105 (m), 1071 (m), 1060 (m), 1030 (vs), 936 (m), 911 (m), 881 (m), 841 (vs), 827 (s), 795 (m), 772 (vs), 754 (s), 709 (m), 651 (m), 637 (vs), 572 (s), 542 (m), 516 (vs), 496 (m), 483 (m), 453 (m) cm–1.
DOI: 10.5281/zenodo.6351971
title: BBH mimics

description: BBH mimics.
DOI: 10.14272/gclzbrqzkmrrok-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2926 (s), 2850 (m), 1596 (m), 1527 (vs), 1501 (s), 1471 (m), 1453 (s), 1423 (s), 1410 (s), 1394 (vs), 1378 (m), 1342 (m), 1274 (m), 1228 (m), 1153 (s), 1091 (m), 1054 (s), 1036 (m), 1017 (vs), 998 (m), 918 (w), 899 (w), 875 (w), 837 (vs), 798 (m), 763 (s), 731 (s), 713 (s), 691 (s), 641 (m), 590 (w), 577 (m), 557 (vs), 536 (w), 513 (w), 472 (m), 449 (m), 441 (m) cm–1.
DOI: 10.14272/gclzbrqzkmrrok-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 711.39191 (100 %), 712.39465 (46 %), 713.39099 (56 %), 714.39294 (20 %), 715.39655 (4 %), 716.40027 (&lt;1 %); m/z (calc.) = 711.39184 (100 %, 12C401H5663Cu14N8+), 712.39520 (43 %, 12C3913C1H5663Cu14N8+), 713.39003 (45 %, 12C401H5665Cu14N8+), 714.39339 (19 %, 12C3913C1H5665Cu14N8+), 715.39674 (4 %, 12C3813C21H5665Cu14N8+), 716.40010 (&lt;1 %, 12C3713C31H5665Cu114N8+).
DOI: 10.14272/gclzbrqzkmrrok-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, MeCN-d3, ppm) δ = 8.20 (d, J = 8.6 Hz, 2H), 7.48 (t, J = 7.6 Hz, 2H), 7.41 (dd, J = 1.4 Hz, J = 8.2 Hz, 2H), 7.32 (d, J = 8.6 Hz, 2H), 6.90 (d, J = 7.4 Hz, 2H), 2.90 (s, 20H), 2.44 (s, 6H), 1.61–0.81 (m, 20H).