cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.5179906
title: Elevated circulatory proline to glutamine ratio (PQR) in Patients with endometriosis revealed by targeted NMR based serum metabolomics

description: Endometriosis (EM) is a chronic pain condition affecting women in reproductive age and involves the growth of uterine lining (endometrium) outside of the uterus. EM is often associated with altered inflammatory and immune processes and shares some cancer-like characteristics such as activated glutaminolysis. However, preclinical studies suggest mitochondrial dysfunction and decreased energy production in uterine endometriosis tissue. As proline catabolism in mitochondria serve as an important source of energy production and previous transcriptomics studies have demonstrated that there is reduced activity of proline oxidase (POX, a mitochondrial inner-membrane flavoenzyme involved in the catabolic degradation of the proline) due to overexpression of microRNA (known as MiR-23b). Based on this, we hypothesized and demonstrated that circulatory proline to glutamine ratio (PQR) are elevated in the EM patients and may serve as an indicative biomarker to improve the clinical diagnosis of EM.
description: Compared to NC subjects, the sera of Endometriosis (EM) patients were characterized by hyperprolinemia and the observation was found well in concordance with the underlying pathophysiology of EM suggesting the potential of this metabolic feature to serve as non-invasive biomarker for diagnostic and prognostic screening of EM.
DOI: 10.5281/zenodo.5179905
title: Elevated circulatory proline to glutamine ratio (PQR) in Patients with endometriosis revealed by targeted NMR based serum metabolomics

description: Endometriosis (EM) is a chronic pain condition affecting women in reproductive age and involves the growth of uterine lining (endometrium) outside of the uterus. EM is often associated with altered inflammatory and immune processes and shares some cancer-like characteristics such as activated glutaminolysis. However, preclinical studies suggest mitochondrial dysfunction and decreased energy production in uterine endometriosis tissue. As proline catabolism in mitochondria serve as an important source of energy production and previous transcriptomics studies have demonstrated that there is reduced activity of proline oxidase (POX, a mitochondrial inner-membrane flavoenzyme involved in the catabolic degradation of the proline) due to overexpression of microRNA (known as MiR-23b). Based on this, we hypothesized and demonstrated that circulatory proline to glutamine ratio (PQR) are elevated in the EM patients and may serve as an indicative biomarker to improve the clinical diagnosis of EM.
description: Compared to NC subjects, the sera of Endometriosis (EM) patients were characterized by hyperprolinemia and the observation was found well in concordance with the underlying pathophysiology of EM suggesting the potential of this metabolic feature to serve as non-invasive biomarker for diagnostic and prognostic screening of EM.
DOI: 10.5281/zenodo.5559241
title: Data for Mathematical Expressions in Software Engineering Artifacts

description: Data for the experiments in the paper, Mathematical Expressions in Software Engineering Artifacts. The dataset contains the following sub-directories: Bug_data: Bug reports from 10 open-sourced projects. MathyB_A: Bug reports annotated by MEDSEA. MathyB_H: Bug reports annotated manually by humans. NNGen_modified_data: Modified log messages of NNGen dataset (Neural-machine-translation-based commit message generation: how far are we?) based on the annotations made by MEDSEA.
DOI: 10.14457/cu.the.2001.275
title: วิวัฒนาการและรูปแบบการตั้งถิ่นฐานของชุมชนกุฎีจีนและชุมชนวัดกัลยาณ์ กรุงเทพมหานคร
DOI: 10.14457/cu.the.2001.276
title: คุณลักษณะของแหล่งข่าวการเมืองที่น่าเชื่อถือ และปัจจัยที่ส่งผลต่อการคัดเลือกแหล่งข่าวการเมืองของหนังสือพิมพ์รายวัน
DOI: 10.14457/cu.the.2001.277
title: การประเมินการใช้ยาลดไขมันในเลือดกลุ่มสแตตินในผู้ป่วยนอก โรงพยาบาลราชบุรี
DOI: 10.14457/cu.the.2001.278
title: การศึกษาตัวแปรคัดสรรที่ส่งผลต่อระดับเชาว์อารมณ์ของนักเรียนชั้นมัธยมศึกษาตอนปลายในกรุงเทพมหานคร
DOI: 10.14457/cu.the.2001.279
title: จีเอ็มซีสำหรับกระบวนการที่มีค่าระดับสัมพัทธ์มากกว่าหนึ่ง : กรณีศึกษาการควบคุมความเข้มข้นของเครื่องปฏิกรณ์ถังกวนต่อเนื่อง ที่มีปฏิกิริยาแบบคายความร้อนอันดับหนึ่ง
DOI: 10.14457/cu.the.2001.280
title: การใช้ความรุนแรงในการเคลื่อนไหวคัดค้านการเปิดดำเนินงานของโรงงานไทยแลนด์แทนทาลัมอินดัสตรี จังหวัดภูเก็ต
DOI: 10.14457/cu.the.2001.281
title: การทำให้บริสุทธิ์และลักษณะสมบัติของบีตา-ไซโลสิเดสจาก Streptomyces sp. CH7
DOI: 10.14457/cu.the.2001.282
title: ผลของการเสริมพลังอำนาจครูโดยการพัฒนาความสามารถด้านการทำวิจัยปฏิบัติการในชั้นเรียนตามแนวคิดความร่วมมือ : การออกแบบด้วยวิธีผสมผสาน
DOI: 10.14457/cu.the.2001.283
title: "คอมมิวนิสต์" ในการเมืองไทย
DOI: 10.14457/cu.the.2001.284
title: ภาพลักษณ์ ความพึงพอใจ และความภักดีของผู้บริโภค ที่มีต่อร้านค้าปลีกสมัยใหม่
DOI: 10.14457/cu.the.2001.285
title: การศึกษาระดับแอนติบอดีต่อโรคหลอดลมอักเสบติดต่อสเตรน 4/91 และสเตรนแมสซาชูเซตส์ในไก่เนื้อ ในประเทศไทย
DOI: 10.14457/cu.the.2001.286
title: การวางแผนและควบคุมการผลิตของอุตสาหกรรมการผลิตชิ้นส่วนเครื่องปรับอากาศ
DOI: 10.14457/cu.the.2001.287
title: การพัฒนารูปแบบบทเรียนคอมพิวเตอร์ช่วยสอนแบบร่วมมือวิชาคณิตศาสตร์ สำหรับนักเรียนชั้นมัธยมศึกษาปีที่ 1 ที่มีความบกพร่องทางการได้ยิน
DOI: 10.14457/cu.the.2001.288
title: นโยบายต่างประเทศของรัฐบาลจอมพล ป. พิบูลสงครามต่อสาธารณรัฐประชาชนจีน (ค.ศ. 1948-1957)
DOI: 10.14457/cu.the.2001.289
title: การใช้สื่อเพื่อรณรงค์การไม่สูบบุหรี่ ของมูลนิธิรณรงค์เพื่อการไม่สูบบุหรี่
DOI: 10.14457/cu.the.2001.290
title: ผลของกิจกรรมซินเน็คติกส์ในบทเรียบมัลติมีเดียที่มีต่อการพัฒนาความคิดสร้างสรรค์ และการสร้างสรรค์ผลงานในวิชาการออกแบบอุตสาหกรรม ของนักศึกษาระดับปริญญาตรี
DOI: 10.14457/cu.the.2001.291
title: การพัฒนาหลักการออกแบบเว็บเพจการศึกษาตามรูปแบบเว็บไซต์ยอดนิยมของไทย
DOI: 10.14457/cu.the.2001.292
title: ความสัมพันธ์ระหว่างปัจจัยส่วนบุคคล คุณภาพชีวิตการทำงาน และพฤติกรรมที่น่าไว้วางใจของหัวหน้าหอผู้ป่วย กับความยึดมั่นผูกพันต่อองค์การของพยาบาลวิชาชีพ โรงพยาบาลศูนย์
DOI: 10.15151/esrf-es-511896506
title: Italian CryoEM Bag (ICB)

description: This BAG application builds on the development of single particle cryoEM in the Italian Structural Biology community, as in Italy there is no top-end instrument is yet available. The groups in this application have acquired know-how in cryoEM through international collaborations or by acquiring medium-level in-house equipment. Access to the CM01 beamline at the ESRF from August 2020 has allowed the development of projects from groups that do not have in-house equipment that will most likely result in high top level publications in 2021. The three screening microscopes presently installed in Italy boosted sample production in 2020 in spite of the Covid-19 pandemic and the number of samples foreseen for 2021 has greatly increased. The BAG from Italian institutions is nurturing the expansion of the field in Italy and will result in a high-level scientific production.
DOI: 10.6084/m9.figshare.13726510
title: Supplementary Material

description: Supplementary Table.
DOI: 10.6084/m9.figshare.13726510.v5
title: Supplementary Material

description: Supplementary Table.
DOI: 10.6084/m9.figshare.13726510.v4
title: Supplementary Material

description: Supplementary Table.
DOI: 10.5281/zenodo.5546316
title: Daily surface all-wave net radiation over global land from AVHRR data (1981—2019)

description: Surface net radiation, representing surface radiation energy balance, is closely related to several land processes, such as evapotranspiration, photosynthesis, and turbulent and conductive heat fluxes. Reanalysis products can provide a long-term surface net radiation; however, their coarse spatial resolution and large uncertainties hinder us from well applicating the data at a regional scale. Satellite products also include surface net radiation retrievals with high accuracy. The short time span of satellite products (i.e., GLASS product) makes these satellite products not suitable for long-term climate change study. Therefore, we used a deep learning method to upscale in situ measurements collected from global-distributed sites to generate a daily surface net radiation product with 0.05° spatial resolution from AVHRR data (1981-2019). After comprehensive validation, the RMSE of AVHRR net radiation product was ~26 Wm-2, which is generally better than some current reanalysis and satellite products.
DOI: 10.5281/zenodo.5546315
title: Daily surface all-wave net radiation over global land from AVHRR data (1981—2019)

description: Surface net radiation, representing surface radiation energy balance, is closely related to several land processes, such as evapotranspiration, photosynthesis, and turbulent and conductive heat fluxes. Reanalysis products can provide a long-term surface net radiation; however, their coarse spatial resolution and large uncertainties hinder us from well applicating the data at a regional scale. Satellite products also include surface net radiation retrievals with high accuracy. The short time span of satellite products (i.e., GLASS product) makes these satellite products not suitable for long-term climate change study. Therefore, we used a deep learning method to upscale in situ measurements collected from global-distributed sites to generate a daily surface net radiation product with 0.05° spatial resolution from AVHRR data (1981-2019). After comprehensive validation, the RMSE of AVHRR net radiation product was ~26 Wm-2, which is generally better than some current reanalysis and satellite products.
DOI: 10.5281/zenodo.5559343
title: A niching particle swarm optimization strategy combined with cluster analysis for the multimodal inversion of surface waves

description: The data include two study cases used for multimodal surface wave inversion. For case 1, the data present a combination of active and passive surface wave methods. For case 3, we use Rayleigh waves to detect a low-velocity soft interlayer underneath the road. Detailed description can be found in the data description document.
DOI: 10.5281/zenodo.5559342
title: A niching particle swarm optimization strategy combined with cluster analysis for the multimodal inversion of surface waves

description: The data include two study cases used for multimodal surface wave inversion. For case 1, the data present a combination of active and passive surface wave methods. For case 3, we use Rayleigh waves to detect a low-velocity soft interlayer underneath the road. Detailed description can be found in the data description document.
DOI: 10.6084/m9.figshare.16779295
title: TiO2_w135-w90.7z

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra<br>
DOI: 10.6084/m9.figshare.16779298
title: TiO2_w180-w135

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra<br>
DOI: 10.5281/zenodo.5320076
title: Manual tumor annotations in TCGA

description: <strong>What is this</strong> These are manual annotations of tumor tissue on TCGA diagnostic whole slide images in major solid tumor types. The aim of this project was to enrich for regions with invasive tumor tissue for subsequent molecular prediction studies, excluding whitespace, artifacts and non-tumor tissue as efficiently as possible. The aim was not to create a perfect tumor annotation on the pixel level. Annotations were done by trained observers using QuPath v0.1.2 and were converted to CSV. "COAD" and "READ" were merged to "CRC". <strong>More resources</strong> For difference between diagnostic and frozen slides, please see: http://www.andrewjanowczyk.com/download-tcga-digital-pathology-images-ffpe/ For a list of all tumor types in TCGA, see, see: https://gdc.cancer.gov/resources-tcga-users/tcga-code-tables/tcga-study-abbreviations <strong>Legal</strong> No guarantees, no liability.
DOI: 10.5281/zenodo.5320075
title: Manual tumor annotations in TCGA

description: <strong>What is this</strong> These are manual annotations of tumor tissue on TCGA diagnostic whole slide images in major solid tumor types. The aim of this project was to enrich for regions with invasive tumor tissue for subsequent molecular prediction studies, excluding whitespace, artifacts and non-tumor tissue as efficiently as possible. The aim was not to create a perfect tumor annotation on the pixel level. Annotations were done by trained observers using QuPath v0.1.2 and were converted to CSV. "COAD" and "READ" were merged to "CRC". <strong>More resources</strong> For difference between diagnostic and frozen slides, please see: http://www.andrewjanowczyk.com/download-tcga-digital-pathology-images-ffpe/ For a list of all tumor types in TCGA, see, see: https://gdc.cancer.gov/resources-tcga-users/tcga-code-tables/tcga-study-abbreviations <strong>Legal</strong> No guarantees, no liability.
DOI: 10.5281/zenodo.5151502
title: Trained deep neural networks for MSI/dMMR detection in colorectal cancer histology

description: These are trained neural network models in PyTorch format to process tessellated images of colorectal cancer histology samples. The input is expected to be 224x224 px RGB image tiles normalized with the Macenko method. The output is a probability of the image tile for being MSI/dMMR or MSS/pMMR. The models have been trained on eight cohorts but not on the validation cohort. The validation cohorts are: Ex_0 : DACHS Ex_1 : DUSSEL Ex_2 : MECC Ex_3 : QUASAR Ex_4 : RAINBOW Ex_5 : TCGA Ex_6 : UMM Ex_7 : YORKSHIRE Ex_8 : MUNICH The models can be loaded in Python with &gt;&gt;&gt; model = torch.load(path, map_location=torch.device('cpu')) Further details are given in the manuscript.
DOI: 10.5281/zenodo.5151501
title: Trained deep neural networks for MSI/dMMR detection in colorectal cancer histology

description: These are trained neural network models in PyTorch format to process tessellated images of colorectal cancer histology samples. The input is expected to be 224x224 px RGB image tiles normalized with the Macenko method. The output is a probability of the image tile for being MSI/dMMR or MSS/pMMR. The models have been trained on eight cohorts but not on the validation cohort. The validation cohorts are: Ex_0 : DACHS Ex_1 : DUSSEL Ex_2 : MECC Ex_3 : QUASAR Ex_4 : RAINBOW Ex_5 : TCGA Ex_6 : UMM Ex_7 : YORKSHIRE Ex_8 : MUNICH The models can be loaded in Python with &gt;&gt;&gt; model = torch.load(path, map_location=torch.device('cpu')) Further details are given in the manuscript.
DOI: 10.5281/zenodo.5534903
title: Green Claims Dataset

description: This dataset contains 773 tweets of companies from the cosmetics and electronics domain. Each Tweets has a binary label as either a green claim or not green claim and a multi-class label as either Explicit green claim, Implicit green claim or Not green claim. Green claims are defined as "all appeals that include ecological, environmental sustainability, or nature-friendly messages that target the needs and desires of environmentally concerned stakeholders." An explicit green claim is different than an implicit green claim in that it is specific to certain products or processes of the company making the claim while implicit claims are vague in general and avoid any kind of commitments.
DOI: 10.15161/oar.it/74175
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: 10.5281/zenodo.5256276
title: Data from: Refining the evolutionary time machine: an assessment of whole genome amplification using single historical Daphnia eggs

description: This dataset contains the original raw sequence files used in the associated publication "Refining the evolutionary time machine: an assessment of whole genome amplification using single historical <em>Daphnia</em> eggs" by O'Grady, Dhandapani, Colbourne & Frisch in Molecular Ecology Resources. DOI:10.1111/1755-0998.13524 (filename &gt; name used in associated publication) DF1_ATTACTC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM1<br> DF2_TCCGGAG-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM2<br> DF3_CGCTCAT-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM3<br> DF4_GAGATTC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM4<br> DF5_CTGAAGC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM5<br> DF11_CTGAAGC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DM6<br> DF12_TAATGCG-AGGCGAA_L008_R1_001.fastq.gz -&gt; DM7 DF6_TAATGCG-GGCTCTG_L008_R1_001.fastq.gz -&gt; DP1<br> DF7_ATTACTC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP4<br> DF8_TCCGGAG-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP5<br> DF9_CGCTCAT-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP2<br> DF10_GAGATTC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP3 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-004_1.fastq.gz -&gt; DP6 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-004_2.fastq.gz -&gt; DP6 (rv)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-010_1.fastq.gz -&gt; DP7 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-010_2.fastq.gz -&gt; DP7 (rv) 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-005_1.fastq.gz -&gt; DP8 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-005_2.fastq.gz -&gt; DP8 (rv)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-006_1.fastq.gz -&gt; DP9 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-006_2.fastq.gz -&gt; DP9 (rv)
DOI: 10.5281/zenodo.5256275
title: Data from: Refining the evolutionary time machine: an assessment of whole genome amplification using single historical Daphnia eggs

description: This dataset contains the original raw sequence files used in the associated publication "Refining the evolutionary time machine: an assessment of whole genome amplification using single historical <em>Daphnia</em> eggs" by O'Grady, Dhandapani, Colbourne & Frisch in Molecular Ecology Resources. DOI:10.1111/1755-0998.13524 (filename &gt; name used in associated publication) DF1_ATTACTC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM1<br> DF2_TCCGGAG-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM2<br> DF3_CGCTCAT-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM3<br> DF4_GAGATTC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM4<br> DF5_CTGAAGC-GGCTCTG_L008_R1_001.fastq.gz -&gt; DM5<br> DF11_CTGAAGC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DM6<br> DF12_TAATGCG-AGGCGAA_L008_R1_001.fastq.gz -&gt; DM7 DF6_TAATGCG-GGCTCTG_L008_R1_001.fastq.gz -&gt; DP1<br> DF7_ATTACTC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP4<br> DF8_TCCGGAG-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP5<br> DF9_CGCTCAT-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP2<br> DF10_GAGATTC-AGGCGAA_L008_R1_001.fastq.gz -&gt; DP3 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-004_1.fastq.gz -&gt; DP6 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-004_2.fastq.gz -&gt; DP6 (rv)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-010_1.fastq.gz -&gt; DP7 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-010_2.fastq.gz -&gt; DP7 (rv) 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-005_1.fastq.gz -&gt; DP8 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-005_2.fastq.gz -&gt; DP8 (rv)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-006_1.fastq.gz -&gt; DP9 (fw)<br> 170426_E00397_0064_BHJ2JWALXX_2_TP-D7-006_2.fastq.gz -&gt; DP9 (rv)
DOI: 10.6084/m9.figshare.16778272
title: MgO_w45-0

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra
DOI: 10.6084/m9.figshare.16778272.v1
title: MgO_w45-0

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra
DOI: 10.6084/m9.figshare.16778275
title: MgO_w90-w45

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra<br>
DOI: 10.6084/m9.figshare.16778275.v1
title: MgO_w90-w45

description: Abundance and distribution of oxide abundances and Mg# values generated from KAGUYA multiband imager (MI) spectra<br>
DOI: 10.5281/zenodo.5559442
title: Antibody Dataset

description: Antibody dataset for training and evaluating
DOI: 10.25646/9134
title: Tagesdaten-CSV aus dem DIVI-Intensivregister

description: Die Tagesdaten-CSV entspricht einem Auszug der Daten des DIVI-Intensivregisters. Die Datei enthält eine Aggregation der aktuellsten Meldungen pro Landkreis. Es werden die aktuell gemeldeten Anzahlen der COVID-19 Intensivfälle sowie die gemeldeten intensivmedizinischen Behandlungskapazitäten angezeigt. Die Tagesdaten-CSV liefert dabei ausschließlich einen Blick auf die Daten gemäß dem Stand des betrachteten Tages. Die Daten sind im situationsbedingten Kontext aufbereitet, damit sind verschiedene Tagesdaten-CSVs u.U. nicht direkt miteinander vergleichbar. Die aktuellsten Meldungen werden im gewählten Betrachtungszeitfenster über alle Meldebereiche und Standorte aufsummiert. Weitere Informationen sind zu finden unter https://www.intensivregister.de/#/faq
DOI: 10.6084/m9.figshare.16772287.v1
title: SDATA-21-01137

description: The data and codes allow to replicate the results of "A new approach for evaluation of the economic impact of decentralized electrification projects"
DOI: 10.5517/ccdc.csd.cc274d1v
title: CCDC 2059796: Experimental Crystal Structure Determination

description: Related Article: Jiaming Li, Jian Li, Xiaoliang Ji, Runfa He, Yang Liu, Zebin Chen, Yubing Huang, Qiang Liu, Yibiao Li|2021|Org.Lett.|23|7412|doi:10.1021/acs.orglett.1c02600
DOI: 10.5517/ccdc.csd.cc27gtq8
title: CCDC 2069830: Experimental Crystal Structure Determination

description: Related Article: Ryan E. Quiñones, Zhi-Chen Wu, Dale L. Boger|2021|J.Org.Chem.|86|13465|doi:10.1021/acs.joc.1c01553
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