Estimation of lithium-ion battery health state using MHATTCN network with multi-health indicators inputs.

Accurately predicting the state of health (SOH) of lithium-ion batteries is fundamental in estimating their remaining lifespan. Various parameters such as voltage, current, and temperature significantly influence the battery's SOH. However, existing data-driven methods necessitate substantial data from the target domain for training, which hampers the assessment of lithium-ion battery health at the initial stage. To address these challenges, this paper introduces the multi-head attention-time convolution network (MHAT-TCN), amalgamating multi-head attention learning with random block dropout techniques. Additionally, it employs grey relational analysis (GRA) to select health indicators (HIs) highly correlated with battery capacity, thereby enhancing the accuracy of the model training. Employing leave-one-out crossvalidation (LOOCV), the MHAT-TCN network is pre-trained using data from batteries of the same model to facilitate comprehensive prediction of the target battery throughout its operational period. Results demonstrate that the MHAT-TCN network trained on HIs outperforms other models, enabling precise predictions across the entire operational period.

Machine-learning model for the prediction of acute orthostatic hypotension after levodopa administration.

BACKGROUND: Levodopa could induce orthostatic hypotension (OH) in Parkinson's disease (PD) patients. Accurate prediction of acute OH post levodopa (AOHPL) is important for rational drug use in PD patients. Here, we develop and validate a prediction model of AOHPL to facilitate physicians in identifying patients at higher probability of developing AOHPL. METHODS: The study involved 497 PD inpatients who underwent a levodopa challenge test (LCT) and the supine-to-standing test (STS) four times during LCT. Patients were divided into two groups based on whether OH occurred during levodopa effectiveness (AOHPL) or not (non-AOHPL). The dataset was randomly split into training (80%) and independent test data (20%). Several models were trained and compared for discrimination between AOHPL and non-AOHPL. Final model was evaluated on independent test data. Shapley additive explanations (SHAP) values were employed to reveal how variables explain specific predictions for given observations in the independent test data. RESULTS: We included 180 PD patients without AOHPL and 194 PD patients with AOHPL to develop and validate predictive models. Random Forest was selected as our final model as its leave-one-out cross validation performance [AUC_ROC 0.776, accuracy 73.6%, sensitivity 71.6%, specificity 75.7%] outperformed other models. The most crucial features in this predictive model were the maximal SBP drop and DBP drop of STS before medication (ΔSBP/ΔDBP). We achieved a prediction accuracy of 72% on independent test data. ΔSBP, ΔDBP, and standing mean artery pressure were the top three variables that contributed most to the predictions across all individual observations in the independent test data. CONCLUSIONS: The validated classifier could serve as a valuable tool for clinicians, offering the probability of a patient developing AOHPL at an early stage. This supports clinical decision-making, potentially enhancing the quality of life for PD patients.

Epigenetic age prediction using costal cartilage for the investigation of disaster victims and missing persons.

The DNA intelligence tool, DNA methylation-based age prediction, can help identify disaster victims and suspects in criminal investigations. In this study, we developed a costal cartilage-based age prediction tool that uses massive parallel sequencing (MPS) of age-associated DNA methylation markers. Costal cartilage samples were obtained from 85 deceased Koreans, aged between 26 and 89 years. An MPS library was prepared using two rounds of multiplex polymerase chain reaction of nine genes (TMEM51, MIR29B2CHG, EDARADD, FHL2, TRIM59, ELOVL2, KLF14, ASPA, and PDE4C). The DNA methylation status of 45 CpG sites was determined and used to train an age prediction model via stepwise regression analysis. Nine CpGs in MIR29B2CHG, FHL2, TRIM59, ELOVL2, KLF14, and ASPA were selected for regression model construction. A leave-one-out cross-validation analysis revealed the high performance of the age prediction model, with a mean absolute error (MAE) and root mean square error of 4.97 and 6.43 years, respectively. Additionally, our model showed good performance with a MAE of 6.06 years in the analysis of data of 181 costal cartilage samples collected from Europeans. Our model effectively estimates the age of deceased individuals using costal cartilage samples; therefore, it can be a valuable forensic tool for disaster victim and missing person investigation.

Stroke classification and treatment support system artificial intelligence for usefulness of stroke diagnosis.

Background and aims: It is important to diagnose cerebral infarction at an early stage and select an appropriate treatment method. The number of stroke-trained physicians is unevenly distributed; thus, a shortage of specialists is a major problem in some regions. In this retrospective design study, we tested whether an artificial intelligence (AI) we built using computer-aided detection/diagnosis may help medical physicians to classify stroke for the appropriate treatment. Methods: To build the Stroke Classification and Treatment Support System AI, the clinical data of 231 hospitalized patients with ischemic stroke from January 2016 to December 2017 were used for training the AI. To verify the diagnostic accuracy, 151 patients who were admitted for stroke between January 2018 and December 2018 were also enrolled. Results: By utilizing multimodal data, such as DWI and ADC map images, as well as patient examination data, we were able to construct an AI that can explain the analysis results with a small amount of training data. Furthermore, the AI was able to classify with high accuracy (Cohort 1, evaluation data 88.7%; Cohort 2, validation data 86.1%). Conclusion: In recent years, the treatment options for cerebral infarction have increased in number and complexity, making it even more important to provide appropriate treatment according to the initial diagnosis. This system could be used for initial treatment to automatically diagnose and classify strokes in hospitals where stroke-trained physicians are not available and improve the prognosis of cerebral infarction.

Machine learning strategy for identifying altered gut microbiomes for diagnostic screening in myasthenia gravis.

Myasthenia gravis (MG) is a neuromuscular junction disease with a complex pathophysiology and clinical variation for which no clear biomarker has been discovered. We hypothesized that because changes in gut microbiome composition often occur in autoimmune diseases, the gut microbiome structures of patients with MG would differ from those without, and supervised machine learning (ML) analysis strategy could be trained using data from gut microbiota for diagnostic screening of MG. Genomic DNA from the stool samples of MG and those without were collected and established a sequencing library by constructing amplicon sequence variants (ASVs) and completing taxonomic classification of each representative DNA sequence. Four ML methods, namely least absolute shrinkage and selection operator, extreme gradient boosting (XGBoost), random forest, and classification and regression trees with nested leave-one-out cross-validation were trained using ASV taxon-based data and full ASV-based data to identify key ASVs in each data set. The results revealed XGBoost to have the best predicted performance. Overlapping key features extracted when XGBoost was trained using the full ASV-based and ASV taxon-based data were identified, and 31 high-importance ASVs (HIASVs) were obtained, assigned importance scores, and ranked. The most significant difference observed was in the abundance of bacteria in the Lachnospiraceae and Ruminococcaceae families. The 31 HIASVs were used to train the XGBoost algorithm to differentiate individuals with and without MG. The model had high diagnostic classification power and could accurately predict and identify patients with MG. In addition, the abundance of Lachnospiraceae was associated with limb weakness severity. In this study, we discovered that the composition of gut microbiomes differed between MG and non-MG subjects. In addition, the proposed XGBoost model trained using 31 HIASVs had the most favorable performance with respect to analyzing gut microbiomes. These HIASVs selected by the ML model may serve as biomarkers for clinical use and mechanistic study in the future. Our proposed ML model can identify several taxonomic markers and effectively discriminate patients with MG from those without with a high accuracy, the ML strategy can be applied as a benchmark to conduct noninvasive screening of MG.

CT-based radiomics signature of visceral adipose tissue for prediction of disease progression in patients with Crohn's disease: A multicentre cohort study.

Background: Visceral adipose tissue (VAT) is involved in the pathogenesis of Crohn's disease (CD). However, data describing its effects on CD progression remain scarce. We developed and validated a VAT-radiomics model (RM) using computed tomography (CT) images to predict disease progression in patients with CD and compared it with a subcutaneous adipose tissue (SAT)-RM. Methods: This retrospective study included 256 patients with CD (training, n = 156; test, n = 100) who underwent baseline CT examinations from June 19, 2015 to June 14, 2020 at three tertiary referral centres (The First Affiliated Hospital of Sun Yat-Sen University, The First Affiliated Hospital of Shantou University Medical College, and The First People's Hospital of Foshan City) in China. Disease progression referred to the development of penetrating or stricturing diseases or the requirement for CD-related surgeries during follow-up. A total of 1130 radiomics features were extracted from VAT on CT in the training cohort, and a machine-learning-based VAT-RM was developed to predict disease progression using selected reproducible features and validated in an external test cohort. Using the same modeling methodology, a SAT-RM was developed and compared with the VAT-RM. Findings: The VAT-RM exhibited satisfactory performance for predicting disease progression in total test cohort (the area under the ROC curve [AUC] = 0.850, 95% confidence Interval [CI] 0.764-0.913, P < 0.001) and in test cohorts 1 (AUC = 0.820, 95% CI 0.687-0.914, P < 0.001) and 2 (AUC = 0.871, 95% CI 0.744-0.949, P < 0.001). No significant differences in AUC were observed between test cohorts 1 and 2 (P = 0.673), suggesting considerable efficacy and robustness of the VAT-RM. In the total test cohort, the AUC of the VAT-RM for predicting disease progression was higher than that of SAT-RM (AUC = 0.786, 95% CI 0.692-0.861, P < 0.001). On multivariate Cox regression analysis, the VAT-RM (hazard ratio [HR] = 9.285, P = 0.005) was the most important independent predictor, followed by the SAT-RM (HR = 3.280, P = 0.060). Decision curve analysis further confirmed the better net benefit of the VAT-RM than the SAT-RM. Moreover, the SAT-RM failed to significantly improve predictive efficacy after it was added to the VAT-RM (integrated discrimination improvement = 0.031, P = 0.102). Interpretation: Our results suggest that VAT is an important determinant of disease progression in patients with CD. Our VAT-RM allows the accurate identification of high-risk patients prone to disease progression and offers notable advantages over SAT-RM. Funding: This study was supported by the National Natural Science Foundation of China, Guangdong Basic and Applied Basic Research Foundation, Shenzhen-Hong Kong Institute of Brain Science-Shenzhen Fundamental Research Institutions, Nature Science Foundation of Shenzhen, and Young S&T Talent Training Program of Guangdong Provincial Association for S&T. Translation: For the Chinese translation of the abstract see Supplementary Materials section.

Model selection for survival individualized treatment rules using the jackknife estimator.

BACKGROUND: Precision medicine is an emerging field that involves the selection of treatments based on patients' individual prognostic data. It is formalized through the identification of individualized treatment rules (ITRs) that maximize a clinical outcome. When the type of outcome is time-to-event, the correct handling of censoring is crucial for estimating reliable optimal ITRs. METHODS: We propose a jackknife estimator of the value function to allow for right-censored data for a binary treatment. The jackknife estimator or leave-one-out-cross-validation approach can be used to estimate the value function and select optimal ITRs using existing machine learning methods. We address the issue of censoring in survival data by introducing an inverse probability of censoring weighted (IPCW) adjustment in the expression of the jackknife estimator of the value function. In this paper, we estimate the optimal ITR by using random survival forest (RSF) and Cox proportional hazards model (COX). We use a Z-test to compare the optimal ITRs learned by RSF and COX with the zero-order model (or one-size-fits-all). Through simulation studies, we investigate the asymptotic properties and the performance of our proposed estimator under different censoring rates. We illustrate our proposed method on a phase III clinical trial of non-small cell lung cancer data. RESULTS: Our simulations show that COX outperforms RSF for small sample sizes. As sample sizes increase, the performance of RSF improves, in particular when the expected log failure time is not linear in the covariates. The estimator is fairly normally distributed across different combinations of simulation scenarios and censoring rates. When applied to a non-small-cell lung cancer data set, our method determines the zero-order model (ZOM) as the best performing model. This finding highlights the possibility that tailoring may not be needed for this cancer data set. CONCLUSION: The jackknife approach for estimating the value function in the presence of right-censored data shows satisfactory performance when there is small to moderate censoring. Winsorizing the upper and lower percentiles of the estimated survival weights for computing the IPCWs stabilizes the estimator.

Bayesian Item Response Theory Models With Flexible Generalized Logit Links.

In educational and psychological research, the logit and probit links are often used to fit the binary item response data. The appropriateness and importance of the choice of links within the item response theory (IRT) framework has not been investigated yet. In this paper, we present a family of IRT models with generalized logit links, which include the traditional logistic and normal ogive models as special cases. This family of models are flexible enough not only to adjust the item characteristic curve tail probability by two shape parameters but also to allow us to fit the same link or different links to different items within the IRT model framework. In addition, the proposed models are implemented in the Stan software to sample from the posterior distributions. Using readily available Stan outputs, the four Bayesian model selection criteria are computed for guiding the choice of the links within the IRT model framework. Extensive simulation studies are conducted to examine the empirical performance of the proposed models and the model fittings in terms of "in-sample" and "out-of-sample" predictions based on the deviance. Finally, a detailed analysis of the real reading assessment data is carried out to illustrate the proposed methodology.

PERISCOPE-Opt: Machine learning-based prediction of optimal fermentation conditions and yields of recombinant periplasmic protein expressed in Escherichia coli.

Optimization of the fermentation process for recombinant protein production (RPP) is often resource-intensive. Machine learning (ML) approaches are helpful in minimizing the experimentations and find vast applications in RPP. However, these ML-based tools primarily focus on features with respect to amino-acid-sequence, ruling out the influence of fermentation process conditions. The present study combines the features derived from fermentation process conditions with that from amino acid-sequence to construct an ML-based model that predicts the maximal protein yields and the corresponding fermentation conditions for the expression of target recombinant protein in the Escherichia coli periplasm. Two sets of XGBoost classifiers were employed in the first stage to classify the expression levels of the target protein as high (>50 mg/L), medium (between 0.5 and 50 mg/L), or low (<0.5 mg/L). The second-stage framework consisted of three regression models involving support vector machines and random forest to predict the expression yields corresponding to each expression-level-class. Independent tests showed that the predictor achieved an overall average accuracy of 75% and a Pearson coefficient correlation of 0.91 for the correctly classified instances. Therefore, our model offers a reliable substitution of numerous trial-and-error experiments to identify the optimal fermentation conditions and yield for RPP. It is also implemented as an open-access webserver, PERISCOPE-Opt (http://periscope-opt.erc.monash.edu).

Sera Protein Signatures of Endometrial Cancer Lymph Node Metastases.

The presence of lymph node metastases in endometrial cancer patients is a critical factor guiding treatment decisions; however, surgical and imaging methods for their detection are limited by morbidity and inaccuracy. To determine if sera can predict the presence of positive lymph nodes, sera collected from endometrial cancer patients with or without lymph node metastases, and benign gynecology surgical patients (N = 20 per group) were subjected to electron spray ionization mass spectrometry (ES-MS). Peaks that were significantly different among the groups were evaluated by leave one out cross validation (LOOCV) for their ability to differentiation between the groups. Proteins in the peaks were identified by MS/MS of five specimens in each group. Ingenuity Pathway Analysis was used to predict pathways regulated by the protein profiles. LOOCV of sera protein discriminated between each of the group comparisons and predicted positive lymph nodes. Pathways implicated in metastases included loss of PTEN activation and PI3K, AKT and PKA activation, leading to calcium signaling, oxidative phosphorylation and estrogen receptor-induced transcription, leading to platelet activation, epithelial-to-mesenchymal transition and senescence. Upstream activators implicated in these events included neurostimulation and inflammation, activation of G-Protein-Coupled Receptor Gßγ, loss of HER-2 activation and upregulation of the insulin receptor.

Artificial intelligence model validation before its application in clinical diagnosis assistance.

The process of selecting an artificial intelligence (AI) model to assist clinical diagnosis of a particular pathology and its validation tests is relevant since the values of accuracy, sensitivity and specificity may not reflect the behavior of the method in a real environment. Here, we provide helpful considerations to increase the success of using an AI model in clinical practice.

Joint risk prediction for hazardous use of alcohol, cannabis, and tobacco among adolescents: A preliminary study using statistical and machine learning.

For some, substance use during adolescence may be a stepping stone on the way to substance use disorders in adulthood. Risk prediction models may help identify adolescent users at elevated risk for hazardous substance use. This preliminary analysis used cross-sectional data (n = 270, ages 13-18) from the baseline dataset of a randomized controlled trial intervening with adolescent alcohol and/or cannabis use. Models were developed for jointly predicting quantitative scores on three measures of hazardous substance use (Rutgers Alcohol Problems Index, Adolescent Cannabis Problem Questionnaire, and Hooked on Nicotine Checklist) based on personal risk factors using two statistical and machine learning methods: multivariate covariance generalized linear models (MCGLM) and penalized multivariate regression with a lasso penalty. The predictive accuracy of a model was evaluated using root mean squared error computed via leave-one-out cross-validation. The final proposed model was an MCGLM model. It has eleven risk factors: age, early life stress, age of first tobacco use, age of first cannabis use, lifetime use of other substances, age of first use of other substances, maternal education, parental attachment, family cigarette use, family history of hazardous alcohol use, and family history of hazardous cannabis use. Different subsets of these risk factors feature in the three outcome-specific components of this joint model. The quantitative risk estimate provided by the proposed model may help identify adolescent substance users of cannabis, alcohol, and tobacco who may be at an elevated risk of developing hazardous substance use.

Integrated approach for spatial flood susceptibility assessment in Bhagirathi sub-basin, India using entropy information theory and geospatial technology.

Globally, floods as dynamic hydraulic hazard have caused widespread damages to both socioeconomic conditions and environment at various scales. Managing flood and management of water resource is a global challenge under the changing climatic condition. This study assessed flood susceptibility in the Bhagirathi sub-basin, India using entropy information theory and geospatial technology. Twelve flood susceptibility parameters such as land use/land cover, normalized difference vegetation index (NDVI), slope, elevation, geology, geomorphology, normalized difference water index (NDWI), soil, drainage density, average rainfall, maximum temperature, and humidity during monsoon season were utilized to examine flood susceptibility. Receiver operating characteristics (ROC) curve and Leave-One-Out Cross-Validation (LOOCV) techniques were carried out to validate flood susceptibility map. Kappa statistics was also used to check the reliability of the flood susceptibility model. Findings of the study revealed that nearly 45% area of the sub-basin was highly susceptible to flood followed by moderate (29.3%), very high (19%), low (6.9%), and very low (0.2%). These findings also revealed that nearly 92% area in the eastern, north-eastern, and deltaic sub-basin was susceptible to floods. ROC analysis indicated high success (0.932) and prediction (0.903) rates for the susceptibility map while LOOCV (R2 being 0.97) and Kappa (k = 0.934) have shown substantial prediction of the model. Hence, the susceptibility maps are useful for the local planners and government organization in designing the early flood warning system, and reducing the human and economic losses. The methodology used in this study is applicable for analyzing flood susceptibility at spatial scales in similar systems.

Characterization and differentiation of aluminum powders used in improvised explosive devices. Part 2: Micromorphometric method refinement and preliminary statistical analysis.

Aluminum (Al) powder is commonly encountered in improvised explosive devices (IEDs) as a metallic fuel due to its availability and low cost. Although available commercially in powder form, amateur bomb-makers also produce their own Al powder via simple methods found online. In order to provide investigative leads and forensic intelligence, it is important to evaluate not only the composition of homemade devices, but also to distinguish between the various forms of Al powder they contain. To achieve this goal, a method using automated microscopy in combination with statistical techniques has been demonstrated to have the potential to provide source discrimination and investigative leads in source attribution of Al powders in IEDs. The present research refined this method and investigated 59 industrially and amateurly produced Al powder sources with seven subsamples per source using two traditional linear discriminant analyses (LDA), one with a standard data split for training and testing, and another using leave-one-out cross-validation. Averaging the classification accuracies for the two LDA-based analyses, LDA has the ability to correctly classify 59.26%, 83.35%, and 80.69% of the samples based on their powder source, type, and production method, respectively. This classification accuracy represents a 3407%, 317%, and 61.38% increase in accuracy from random class assignment, respectively. Further, in most instances of incorrect data attribution to a particular source, the subsample has been misidentified with another sample of the same powder type or production method.

Machine learning and deep learning methods that use omics data for metastasis prediction.

Knowing metastasis is the primary cause of cancer-related deaths, incentivized research directed towards unraveling the complex cellular processes that drive the metastasis. Advancement in technology and specifically the advent of high-throughput sequencing provides knowledge of such processes. This knowledge led to the development of therapeutic and clinical applications, and is now being used to predict the onset of metastasis to improve diagnostics and disease therapies. In this regard, predicting metastasis onset has also been explored using artificial intelligence approaches that are machine learning, and more recently, deep learning-based. This review summarizes the different machine learning and deep learning-based metastasis prediction methods developed to date. We also detail the different types of molecular data used to build the models and the critical signatures derived from the different methods. We further highlight the challenges associated with using machine learning and deep learning methods, and provide suggestions to improve the predictive performance of such methods.

Estimating monthly PM2.5 concentrations from satellite remote sensing data, meteorological variables, and land use data using ensemble statistical modeling and a random forest approach.

Fine particulate matter (PM2.5) is associated with various adverse health outcomes and poses serious concerns for public health. However, ground monitoring stations for PM2.5 measurements are mostly installed in population-dense or urban areas. Thus, satellite retrieved aerosol optical depth (AOD) data, which provide spatial and temporal surrogates of exposure, have become an important tool for PM2.5 estimates in a study area. In this study, we used AOD estimates of surface PM2.5 together with meteorological and land use variables to estimate monthly PM2.5 concentrations at a spatial resolution of 3 km2 over Taiwan Island from 2015 to 2019. An ensemble two-stage estimation procedure was proposed, with a generalized additive model (GAM) for temporal-trend removal in the first stage and a random forest model used to assess residual spatiotemporal variations in the second stage. We obtained a model-fitting R2 of 0.98 with a root mean square error (RMSE) of 1.40 µg/m3. The leave-one-out cross-validation (LOOCV) R2 with seasonal stratification was 0.82, and the RMSE was 3.85 µg/m3, whereas the R2 and RMSE obtained by using the pure random forest approach produced R2 and RMSE values of 0.74 and 4.60 µg/m3, respectively. The results indicated that the ensemble modeling approach had a higher predictive ability than the pure machine learning method and could provide reliable PM2.5 estimates over the entire island, which has complex terrain in terms of land use and topography.

Cross-validation of best linear unbiased predictions of breeding values using an efficient leave-one-out strategy.

Empirical estimates of the accuracy of estimates of breeding values (EBV) can be obtained by cross-validation. Leave-one-out cross-validation (LOOCV) is an extreme case of k-fold cross-validation. Efficient strategies for LOOCV of predictions of phenotypes have been developed for a simple model with an overall mean and random marker or animal genetic effects. The objective here was to develop and evaluate an efficient LOOCV method for prediction of breeding values and other random effects under a general mixed linear model with multiple random effects. Conventional LOOCV of EBV requires inverting an (n-1)×(n-1) covariance matrix for each of n (= number of observations) data sets. Our efficient LOOCV obtains the required inverses from the inverse of the covariance matrix for all n observations. The efficient method can be applied to complex models with multiple fixed and random effects, but requires fixed effects to be treated as random, with large variances. An alternative is to precorrect observations using estimates of fixed effects obtained from the complete data, but this can lead to biases. The efficient LOOCV method was compared to conventional LOOCV of predictions of breeding values in terms of computational demands and accuracy. For a data set with 3,205 observations and a model with multiple random and fixed effects, the efficient LOOCV method was 962 times faster than the conventional LOOCV with precorrection for fixed effects based on each training data set but resulted in identical EBV. A computationally efficient LOOCV for prediction of breeding values for single- and multiple-trait mixed models with multiple fixed and random effects was successfully developed. The method enables cross-validation of predictions of breeding values and of any linear combination of random and/or fixed effects, along with leave-one-out precorrection of validation phenotypes.

Maps, trends, and temperature sensitivities-phenological information from and for decreasing numbers of volunteer observers.

Phenology serves as a major indicator of ongoing climate change. Long-term phenological observations are critically important for tracking and communicating these changes. The phenological observation network across Germany is operated by the National Meteorological Service with a major contribution from volunteering activities. However, the number of observers has strongly decreased for the last decades, possibly resulting in increasing uncertainties when extracting reliable phenological information from map interpolation. We studied uncertainties in interpolated maps from decreasing phenological records, by comparing long-term trends based on grid-based interpolated and station-wise observed time series, as well as their correlations with temperature. Interpolated maps in spring were characterized by the largest spatial variabilities across Bavaria, Germany, with respective lowest interpolated uncertainties. Long-term phenological trends for both interpolations and observations exhibited mean advances of -0.2 to -0.3 days year-1 for spring and summer, while late autumn and winter showed a delay of around 0.1 days year-1. Throughout the year, temperature sensitivities were consistently stronger for interpolated time series than observations. Such a better representation of regional phenology by interpolation was equally supported by satellite-derived phenological indices. Nevertheless, simulation of observer numbers indicated that a decline to less than 40% leads to a strong decrease in interpolation accuracy. To better understand the risk of declining phenological observations and to motivate volunteer observers, a Shiny app is proposed to visualize spatial and temporal phenological patterns across Bavaria and their links to climate change-induced temperature changes.

Integrated Analysis of Methylomic and Transcriptomic Data to Identify Potential Diagnostic Biomarkers for Major Depressive Disorder.

Major depressive disorder (MDD) is a mental illness with high incidence and complex etiology, that poses a serious threat to human health and increases the socioeconomic burden. Currently, high-accuracy biomarkers for MDD diagnosis are urgently needed. This paper aims to identify novel blood-based diagnostic biomarkers for MDD. Whole blood DNA methylation data and gene expression data from the Gene Expression Omnibus database are downloaded. Then, differentially expressed/methylated genes (DEGs/DMGs) are identified. In addition, we made a systematic analysis of the DNA methylation on 5'-C-phosphate-G-3' (CpGs) in all of the gene regions, as well as different gene regions, and then we defined a "dominant" region. Subsequently, integrated analysis is employed to identify the robust MDD-related blood biomarkers. Finally, a gene expression classifier and a methylation classifier are constructed using the random forest algorithm and the leave-one-out cross-validation method. Our results demonstrate that DEGs are mainly involved in the inflammatory response-associated pathways, while DMGs are primarily concentrated in the neurodevelopment- and neuroplasticity-associated pathways. Our integrated analysis identified 46 hypo-methylated and up-regulated (hypo-up) genes and 71 hyper-methylated and down-regulated (hyper-down) genes. One gene expression classifier and two DNA methylation classifiers, based on the CpGs in all of the regions or in the dominant regions are constructed. The gene expression classifier possessed the best predictive ability, followed by the DNA methylation classifiers, based on the CpGs in both the dominant regions and all of the regions. In summary, the integrated analysis of DNA methylation and gene expression has identified 46 hypo-up genes and 71 hyper-down genes, which could be used as diagnostic biomarkers for MDD.

Quantitative Structure-Property Relationship Study for Prediction of Boiling Point and Enthalpy of Vaporization of Alkenes.

INTRODUCTION: Quantitative structure-property relationships (QSPRs) models have been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been used on 91 alkenes to develop a robust model for the prediction of enthalpy of vaporization under standard condition (ΔH°vap/kJ.mol-1) and at normal temperature of boiling points (T˚bp /K) of alkenes. METHODS: A training set of 81 structurally diverse alkenes was randomly selected and used to construct QSPR models. These models were optimized using backward-multiple linear regression (MLR) analysis. The genetic algorithm and multiple linear regression analysis (GA-MLR) were used to select the suitable descriptors derived from the Dragon software. RESULTS: The multicollinearity properties of the descriptors contributed in the QSPR models were tested and several methods were used for testing the predictive models power such as Leave-One-Out (LOO) cross-validation(Q2 LOO), the five-fold cross-validation techniques, external validation parameters (Q2F1, Q2F2, Q2F3), the concordance correlation coefficient (CCC) and the predictive parameter R2 m. CONCLUSION: The predictive ability of the models was found to be satisfactory, and the five descriptors in three blocks, namely connectivity, edge adjacency indices and 2D matrix-based descriptors could be used to predict the mentioned properties of alkenes.