Mutual influence between covalent and noncovalent interactions in H₃N–MCN–XF (X = H, Li, Cl, Br; M = Ag, Cu, Au)

<div><p>The interplay between covalent and noncovalent interactions has been investigated in H₃N–MCN–XF (X = H, Li, Cl, Br; M = Ag, Cu, Au) complexes using <i>ab initio</i> calculations at the MP2 level of theory. The coinage metal as a substituent has an irregular enhancing effect (Au < Cu < Ag) on the strength of noncovalent interaction in MCN–XF, while the covalent interaction in H₃N–MCN becomes stronger with the reverse order. Interesting cooperativity effects were observed when covalent and noncovalent interactions coexist in the same complex, and they become more prominent for the stronger covalent and noncovalent interactions. These effects have been characterised in detail with the structural, spectroscopic, energetic, and charge transfer features of the complexes.</p></div

DataSheet_1_Using a classification model for determining the value of liver radiological reports of patients with colorectal cancer.xlsx

BackgroundMedical imaging is critical in clinical practice, and high value radiological reports can positively assist clinicians. However, there is a lack of methods for determining the value of reports.ObjectiveThe purpose of this study was to establish an ensemble learning classification model using natural language processing (NLP) applied to the Chinese free text of radiological reports to determine their value for liver lesion detection in patients with colorectal cancer (CRC).MethodsRadiological reports of upper abdominal computed tomography (CT) and magnetic resonance imaging (MRI) were divided into five categories according to the results of liver lesion detection in patients with CRC. The NLP methods including word segmentation, stop word removal, and n-gram language model establishment were applied for each dataset. Then, a word-bag model was built, high-frequency words were selected as features, and an ensemble learning classification model was constructed. Several machine learning methods were applied, including logistic regression (LR), random forest (RF), and so on. We compared the accuracy between priori choosing pertinent word strings and our machine language methodologies.ResultsThe dataset of 2790 patients included CT without contrast (10.2%), CT with/without contrast (73.3%), MRI without contrast (1.8%), and MRI with/without contrast (14.6%). The ensemble learning classification model determined the value of reports effectively, reaching 95.91% in the CT with/without contrast dataset using XGBoost. The logistic regression, random forest, and support vector machine also achieved good classification accuracy, reaching 95.89%, 95.04%, and 95.00% respectively. The results of XGBoost were visualized using a confusion matrix. The numbers of errors in categories I, II and V were very small. ELI5 was used to select important words for each category. Words such as “no abnormality”, “suggest”, “fatty liver”, and “transfer” showed a relatively large degree of positive correlation with classification accuracy. The accuracy based on string pattern search method model was lower than that of machine learning.ConclusionsThe learning classification model based on NLP was an effective tool for determining the value of radiological reports focused on liver lesions. The study made it possible to analyze the value of medical imaging examinations on a large scale.</p