Design and analysis of computer experiments with both numeral and distributional inputs

Nowadays stochastic computer simulations with both numeral and distributional inputs are widely used to mimic complex systems which contain a great deal of uncertainty. This article studies the design and analysis issues of such computer experiments. First, we provide preliminary results concerning the Wasserstein distance in probability measure spaces. To handle the product space of the Euclidean space and the probability measure space, we prove that, through the mapping from a point in the Euclidean space to the mass probability measure at this point, the Euclidean space can be isomorphic to the subset of the probability measure space, which consists of all the mass measures, with respect to the Wasserstein distance. Therefore, the product space can be viewed as a product probability measure space. We derive formulas of the Wasserstein distance between two components of this product probability measure space. Second, we use the above results to construct Wasserstein distance-based space-filling criteria in the product space of the Euclidean space and the probability measure space. A class of optimal Latin hypercube-type designs in this product space are proposed. Third, we present a Wasserstein distance-based Gaussian process model to analyze data from computer experiments with both numeral and distributional inputs. Numerical examples and real applications to a metro simulation are presented to show the effectiveness of our methods.</p

Two-Photon Fluorescent Probe for Detection of Exogenous and Endogenous Hydrogen Persulfide and Polysulfide in Living Organisms

Hydrogen persulfide and polysulfide (H₂S_<i>n</i>) are newly discovered intracellular reactive species considered to have high protein S-sulfhydration efficiency. The detection of H₂S_<i>n</i> in living systems is essential for studying their functions but is quite challenging. In this work, we report a two-photon excited fluorescent probe, <b>QS</b>_<b>n</b>, capable of tracking H₂S_<i>n</i> in living organisms. <b>QS</b>_<b>n</b> exhibited turn-on two-photon fluorescence response upon reaction with H₂S_<i>n</i>. With a favorable photophysical property, high specificity, and low cytotoxicity, <b>QS</b>_<b>n</b> was able to recognize exogenous H₂S_<i>n</i> in living cells. More importantly, it realized for the first time the visualization of endogenous H₂S_<i>n</i> generated in cells overexpressing cystathionine β-synthase and cystathionine γ-lyase, the enzymes responsible for producing endogenous H₂S_<i>n</i>. Taking advantage of two-photon microscopy, the probe was also applied to achieve H₂S_<i>n</i> detection in zebrafish embryos and to observe H₂S_<i>n</i> distribution in living organisms

Dynamics in a Room-Temperature Ionic Liquid from the Cation Perspective: 2D IR Vibrational Echo Spectroscopy

The dynamics of the room-temperature ionic liquid (RTIL) 1-butyl-3-methyl­imida­zolium bis­(trifluoro­methyl­sulfonyl)­imide (BmimNTf₂) were investigated with two-dimensional infrared (2D IR) vibrational echo spectroscopy and polarization selective pump–probe (PSPP) experiments. The CN stretch frequency of a modified Bmim⁺ cation (2-SeCN-Bmim⁺), in which a SeCN moiety was substituted onto the C-2 position of the imidazolium ring, was used as a vibrational probe. A major result of the 2D IR experiments is the observation of a long time scale structural spectral diffusion component of 600 ps in addition to short and intermediate time scales similar to those measured for selenocyanate anion (SeCN^–) dissolved in BmimNTf₂. In contrast to 2-SeCN-Bmim⁺, SeCN^– samples its inhomogeneous line width nearly an order of magnitude faster than the complete structural randomization time of neat BmimNTf₂ liquid (870 ± 20 ps) measured with optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments. The orientational correlation function obtained from PSPP experiments on 2-SeCN-Bmim⁺ exhibits two periods of restricted angular diffusion (wobbling-in-a-cone) followed by complete orientational randomization on a time scale of 900 ± 20 ps, significantly slower than observed for SeCN^– but identical within experimental error to the complete structural randomization time of BmimNTf₂. The experiments indicate that 2-SeCN-Bmim⁺ is sensitive to local motions of the ionic region that influence the spectral diffusion and reorientation of small, anionic, and neutral molecules as well as significantly slower, longer-range fluctuations that are responsible for complete randomization of the liquid structure

4‑Amino-1-(3-mercapto-propyl)-pyridine Hexafluorophosphate Ionic Liquid Functionalized Gold Nanoparticles for IgG Immunosensing Enhancement

A novel ionic liquid, 4-amino-1-(3-mercapto-propyl)-pyridine hexafluorophosphate (AMPPH), was successfully synthesized and characterized. Subsequently, AMPPH was used as a functional monomer to fabricate AMPPH-modified gold nanoparticles (AMPPH–AuNPs) via a one-pot synthesis method. The as-prepared AMPPH–AuNPs were confirmed with transmission electron microscopy and X-ray photoelectron spectroscopy. AMPPH–AuNPs were used to construct a biocompatible interface to immobilize rabbit anti-human IgG (anti-HIgG) onto a glassy carbon electrode (GCE) surface, followed by a cross-linking step with glutaraldehyde to fabricate an anti-HIgG–AMPPH–AuNPs/GCE. The nonspecific binding sites were enclosed with bovine serum albumin (BSA) to develop an immunosensor for human IgG. Electrochemical impedance spectroscopy, cyclic voltammetry and differential pulse voltammetry were used to investigate the electrochemical properties of the developed immunosensor. The results indicate that AMPPH–AuNPs can improve the immunosensing performance. The current response of the immunosensor was found linearly related to human IgG concentration in the range of 0.1–5.0 ng mL^–1 and 5.0–100.0 ng mL^–1. The detection limit is estimated to be 0.08 ng mL^–1 (<i>S</i>/<i>N</i> = 3). The obtained immunosensor was successfully applied to the analysis human IgG immunoglobulin in human serum, and the results were well consistent with ELISA method

White-Light-Exciting, Layer-by-Layer-Assembled ZnCdHgSe Quantum Dots/Polymerized Ionic Liquid Hybrid Film for Highly Sensitive Photoelectrochemical Immunosensing of Neuron Specific Enolase

ZnCdHgSe quantum dots (QDs) functionalized with <i>N</i>-acetyl-l-cysteine were synthesized and characterized. Through layer-by-layer assembling, the ZnCdHgSe QDs was integrated with a polymerized 1-decyl-3-[3-pyrrole-1-yl-propyl]­imidazolium tetrafluoroborate (PDPIT) ionic liquid film modified indium tin oxide (ITO) electrode to fabricated a photoelectrochemical interface for the immobilization of rabbit antihuman neuron specific enolase (anti-NSE). After being treated with glutaraldehyde vapor and bovine serum albumin successively, an anti-NSE/ZnCdHgSe QDs/PDPIT/ITO sensing platform was established. Simplely using a white-light LED as an excitation source, the immunoassay of neuron specific enolase (NSE) was achieved through monitoring the photocurrent variation. The polymerized ionic liquid film was demonstrated to be an important element to enhance the photocurrent response of ZnCdHgSe QDs. The anti-NSE/ZnCdHgSe QDs/PDPIT/ITO based immunosensor presents excellent performances in neuron specific enolase determination. The photocurrent variation before and after being interacted with NSE exhibits a good linear relationship with the logarithm of its concentration (log <i>c</i>_NSE) in the range from 1.0 pg mL^–1 to 100 ng mL^–1. The limit of detection of this immunosensor is able to reach 0.2 pg mL^–1 (<i>S</i>/<i>N</i> = 3). The determination of NSE in clinical human sera was also demonstrated using anti-NSE/ZnCdHgSe QDs/PDPIT/ITO electrode. The results were found comparable with those obtained by using enzyme-linked immunosorbent assay method

Data_Sheet_2_The effects of family environment cognition and its difference perceived by adolescents and their parents on the treatment effect of non-suicidal self-injury behaviors in adolescents: a 1-year prospective cohort study.doc

IntroductionFamily environment is the primary environment for adolescent growth and development, which is believed to have an important impact on the occurrence of non-suicidal self-injury (NSSI) behavior in adolescents. This study aimed to explore the effects of family environment cognition and cognitive differences perceived by adolescents and their parents on the treatment effects of NSSI in adolescents and to provide more potential perspectives for NSSI treatment.MethodsA one-year prospective longitudinal sub-cohort investigation was carried out among 199 adolescents engaged in NSSI and one of their important guardians from the Longitudinal Psychosomatic Disease Study (LoPDS). The NSSI behaviors of adolescents were evaluated at 3 months, 6 months and 1 year after enrollment. The family environment scale (FES) and NSSI Behavior Questionnaire were used as assessment tools for family environment and adolescents NSSI behaviors. Multiple linear regression was used to investigate the role of family environment perception difference in the treatment effect of adolescent NSSI.ResultsAfter one year of follow-up, the perceived self-injury impulse score in recent 2 weeks, self-injury impulse frequency in recent 2 weeks, total number of self-injury in recent 2 weeks decreased significantly. The higher the adolescent family cohesion (Beta: 1.130, 95% CI: 0.886,1.373; p=0.032), parental family expressiveness (Beta: 0.818, 95% CI: 0.375,1.260; p=0.037) and parental family active-recreational orientation score (Beta: 0.609, 95% CI: 0.236,0.981; p=0.048), the better the treatment effect. However, higher adolescent family conflict (Beta: -0.838, 95% CI: -1.377,-0.298; p=0.024) were associated with lower treatment outcomes. The greater the cognitive difference between parents and adolescents in family cohesion (Beta: -1.307, 95% CI: -2.074,-0.539; p=0.014) and family conflict(Beta: -0.665, 95% CI: -0.919,-0.410; p=0.037), the worse the therapeutic effect of NSSI might be.DiscussionThere were certain differences in the cognition of family relationships between parents and adolescents, and subjective family relationship cognition and cognitive differences had a significant effect on the treatment effect of NSSI in adolescents. Helping them identify the cause of cognitive differences and conducting systematic family therapy from the points of difference may be another perspective to improve the treatment effect of NSSI in adolescents.</p

Data_Sheet_1_The effects of family environment cognition and its difference perceived by adolescents and their parents on the treatment effect of non-suicidal self-injury behaviors in adolescents: a 1-year prospective cohort study.docx

IntroductionFamily environment is the primary environment for adolescent growth and development, which is believed to have an important impact on the occurrence of non-suicidal self-injury (NSSI) behavior in adolescents. This study aimed to explore the effects of family environment cognition and cognitive differences perceived by adolescents and their parents on the treatment effects of NSSI in adolescents and to provide more potential perspectives for NSSI treatment.MethodsA one-year prospective longitudinal sub-cohort investigation was carried out among 199 adolescents engaged in NSSI and one of their important guardians from the Longitudinal Psychosomatic Disease Study (LoPDS). The NSSI behaviors of adolescents were evaluated at 3 months, 6 months and 1 year after enrollment. The family environment scale (FES) and NSSI Behavior Questionnaire were used as assessment tools for family environment and adolescents NSSI behaviors. Multiple linear regression was used to investigate the role of family environment perception difference in the treatment effect of adolescent NSSI.ResultsAfter one year of follow-up, the perceived self-injury impulse score in recent 2 weeks, self-injury impulse frequency in recent 2 weeks, total number of self-injury in recent 2 weeks decreased significantly. The higher the adolescent family cohesion (Beta: 1.130, 95% CI: 0.886,1.373; p=0.032), parental family expressiveness (Beta: 0.818, 95% CI: 0.375,1.260; p=0.037) and parental family active-recreational orientation score (Beta: 0.609, 95% CI: 0.236,0.981; p=0.048), the better the treatment effect. However, higher adolescent family conflict (Beta: -0.838, 95% CI: -1.377,-0.298; p=0.024) were associated with lower treatment outcomes. The greater the cognitive difference between parents and adolescents in family cohesion (Beta: -1.307, 95% CI: -2.074,-0.539; p=0.014) and family conflict(Beta: -0.665, 95% CI: -0.919,-0.410; p=0.037), the worse the therapeutic effect of NSSI might be.DiscussionThere were certain differences in the cognition of family relationships between parents and adolescents, and subjective family relationship cognition and cognitive differences had a significant effect on the treatment effect of NSSI in adolescents. Helping them identify the cause of cognitive differences and conducting systematic family therapy from the points of difference may be another perspective to improve the treatment effect of NSSI in adolescents.</p

Data_Sheet_3_The effects of family environment cognition and its difference perceived by adolescents and their parents on the treatment effect of non-suicidal self-injury behaviors in adolescents: a 1-year prospective cohort study.docx

IntroductionFamily environment is the primary environment for adolescent growth and development, which is believed to have an important impact on the occurrence of non-suicidal self-injury (NSSI) behavior in adolescents. This study aimed to explore the effects of family environment cognition and cognitive differences perceived by adolescents and their parents on the treatment effects of NSSI in adolescents and to provide more potential perspectives for NSSI treatment.MethodsA one-year prospective longitudinal sub-cohort investigation was carried out among 199 adolescents engaged in NSSI and one of their important guardians from the Longitudinal Psychosomatic Disease Study (LoPDS). The NSSI behaviors of adolescents were evaluated at 3 months, 6 months and 1 year after enrollment. The family environment scale (FES) and NSSI Behavior Questionnaire were used as assessment tools for family environment and adolescents NSSI behaviors. Multiple linear regression was used to investigate the role of family environment perception difference in the treatment effect of adolescent NSSI.ResultsAfter one year of follow-up, the perceived self-injury impulse score in recent 2 weeks, self-injury impulse frequency in recent 2 weeks, total number of self-injury in recent 2 weeks decreased significantly. The higher the adolescent family cohesion (Beta: 1.130, 95% CI: 0.886,1.373; p=0.032), parental family expressiveness (Beta: 0.818, 95% CI: 0.375,1.260; p=0.037) and parental family active-recreational orientation score (Beta: 0.609, 95% CI: 0.236,0.981; p=0.048), the better the treatment effect. However, higher adolescent family conflict (Beta: -0.838, 95% CI: -1.377,-0.298; p=0.024) were associated with lower treatment outcomes. The greater the cognitive difference between parents and adolescents in family cohesion (Beta: -1.307, 95% CI: -2.074,-0.539; p=0.014) and family conflict(Beta: -0.665, 95% CI: -0.919,-0.410; p=0.037), the worse the therapeutic effect of NSSI might be.DiscussionThere were certain differences in the cognition of family relationships between parents and adolescents, and subjective family relationship cognition and cognitive differences had a significant effect on the treatment effect of NSSI in adolescents. Helping them identify the cause of cognitive differences and conducting systematic family therapy from the points of difference may be another perspective to improve the treatment effect of NSSI in adolescents.</p