Detection of Chemical Warfare Agents by Colorimetric Sensor Arrays.

We report the successful use of colorimetric arrays to identify chemical warfare agents (CWAs). Methods were developed to interpret and analyze a 73-indicator array with an entirely automated workflow. Using a cross-validated first-nearest-neighbor algorithm for assessing detection and identification performances on 632 exposures, at 30 min postexposure we report, on average, 78% correct chemical identification, 86% correct class-level identification, and 96% correct red light/green light (agent versus non-agent) detection. Of 174 total independent agent test exposures, 164 were correctly identified from a 30 min exposure in the red light/green light context, yielding a 94% correct identification of CWAs. Of 149 independent non-agent exposures, 139 were correctly identified at 30 min in the red light/green light context, yielding a 7% false alarm rate. We find that this is a promising approach for the development of a miniaturized, field-portable analytical equipment suitable for soldiers and first responders.

Estimation method for serial dilution experiments.

Titration of microorganisms in infectious or environmental samples is a corner stone of quantitative microbiology. A simple method is presented to estimate the microbial counts obtained with the serial dilution technique for microorganisms that can grow on bacteriological media and develop into a colony. The number (concentration) of viable microbial organisms is estimated from a single dilution plate (assay) without a need for replicate plates. Our method selects the best agar plate with which to estimate the microbial counts, and takes into account the colony size and plate area that both contribute to the likelihood of miscounting the number of colonies on a plate. The estimate of the optimal count given by our method can be used to narrow the search for the best (optimal) dilution plate and saves time. The required inputs are the plate size, the microbial colony size, and the serial dilution factors. The proposed approach shows relative accuracy well within ±0.1log10 from data produced by computer simulations. The method maintains this accuracy even in the presence of dilution errors of up to 10% (for both the aliquot and diluent volumes), microbial counts between 10(4) and 10(12) colony-forming units, dilution ratios from 2 to 100, and plate size to colony size ratios between 6.25 to 200.

Probability theory for 3-layer remote sensing in ideal gas law environment.

We extend the probability model for 3-layer radiative transfer [Opt. Express 20, 10004 (2012)] to ideal gas conditions where a correlation exists between transmission and temperature of each of the 3 layers. The effect on the probability density function for the at-sensor radiances is surprisingly small, and thus the added complexity of addressing the correlation can be avoided. The small overall effect is due to (a) small perturbations by the correlation on variance population parameters and (b) cancellation of perturbation terms that appear with opposite signs in the model moment expressions.

Probability theory for 3-layer remote sensing radiative transfer model: univariate case.

A probability model for a 3-layer radiative transfer model (foreground layer, cloud layer, background layer, and an external source at the end of line of sight) has been developed. The 3-layer model is fundamentally important as the primary physical model in passive infrared remote sensing. The probability model is described by the Johnson family of distributions that are used as a fit for theoretically computed moments of the radiative transfer model. From the Johnson family we use the SU distribution that can address a wide range of skewness and kurtosis values (in addition to addressing the first two moments, mean and variance). In the limit, SU can also describe lognormal and normal distributions. With the probability model one can evaluate the potential for detecting a target (vapor cloud layer), the probability of observing thermal contrast, and evaluate performance (receiver operating characteristics curves) in clutter-noise limited scenarios. This is (to our knowledge) the first probability model for the 3-layer remote sensing geometry that treats all parameters as random variables and includes higher-order statistics.

Radiative transfer model for aerosols at infrared wavelengths for passive remote sensing applications: revisited.

We introduced a two-dimensional radiative transfer model for aerosols in the thermal infrared [Appl. Opt.45, 6860-6875 (2006)APOPAI0003-693510.1364/AO.45.006860]. In that paper we superimposed two orthogonal plane-parallel layers to compute the radiance due to a two-dimensional (2D) rectangular aerosol cloud. In this paper we revisit the model and correct an error in the interaction of the two layers. We derive new expressions relating to the signal content of the radiance from an aerosol cloud based on the concept of five directional thermal contrasts: four for the 2D diffuse radiance and one for direct radiance along the line of sight. The new expressions give additional insight on the radiative transfer processes within the cloud. Simulations for Bacillus subtilis var. niger (BG) bioaerosol and dustlike kaolin aerosol clouds are compared and contrasted for two geometries: an airborne sensor looking down and a ground-based sensor looking up. Simulation results suggest that aerosol cloud detection from an airborne platform may be more challenging than for a ground-based sensor and that the detection of an aerosol cloud in emission mode (negative direct thermal contrast) is not the same as the detection of an aerosol cloud in absorption mode (positive direct thermal contrast).

Lidar detection algorithm for time and range anomalies.

A new detection algorithm for lidar applications has been developed. The detection is based on hyperspectral anomaly detection that is implemented for time anomaly where the question "is a target (aerosol cloud) present at range R within time t(1) to t(2)" is addressed, and for range anomaly where the question "is a target present at time t within ranges R(1) and R(2)" is addressed. A detection score significantly different in magnitude from the detection scores for background measurements suggests that an anomaly (interpreted as the presence of a target signal in space/time) exists. The algorithm employs an option for a preprocessing stage where undesired oscillations and artifacts are filtered out with a low-rank orthogonal projection technique. The filtering technique adaptively removes the one over range-squared dependence of the background contribution of the lidar signal and also aids visualization of features in the data when the signal-to-noise ratio is low. A Gaussian-mixture probability model for two hypotheses (anomaly present or absent) is computed with an expectation-maximization algorithm to produce a detection threshold and probabilities of detection and false alarm. Results of the algorithm for CO(2) lidar measurements of bioaerosol clouds Bacillus atrophaeus (formerly known as Bacillus subtilis niger, BG) and Pantoea agglomerans, Pa (formerly known as Erwinia herbicola, Eh) are shown and discussed.

Radiative transfer model for aerosols in infrared wavelengths for passive remote sensing applications.

A comprehensive analytical radiative transfer model for isothermal aerosols and vapors for passive infrared remote sensing applications (ground-based and airborne sensors) has been developed. The theoretical model illustrates the qualitative difference between an aerosol cloud and a chemical vapor cloud. The model is based on two and two/four stream approximations and includes thermal emission-absorption by the aerosols; scattering of diffused sky radiances incident from all sides on the aerosols (downwelling, upwelling, left, and right); and scattering of aerosol thermal emission. The model uses moderate resolution transmittance ambient atmospheric radiances as boundary conditions and provides analytical expressions for the information on the aerosol cloud that is contained in remote sensing measurements by using thermal contrasts between the aerosols and diffused sky radiances. Simulated measurements of a ground-based sensor viewing Bacillus subtilis var. niger bioaerosols and kaolin aerosols are given and discussed to illustrate the differences between a vapor-only model (i.e., only emission-absorption effects) and a complete model that adds aerosol scattering effects.

Genetic algorithms for classification of olfactory stimulants.

We have developed and tested a genetic algorithm (GA) for pattern recognition, which identifies molecular descriptors that optimize the separation of the activity classes of olfactory stimulants in a plot of the two or three largest principal components of the data. Because principal components maximize variance, the bulk of the information encoded by these descriptors is about differences between olfactory classes in the dataset. In addition, the GA focuses on those classes and or samples that are difficult to classify as it trains using a form of boosting to modify the fitness landscape. Boosting minimizes the problem of convergence to a local optimum, because the fitness function of the GA is changing as the population is evolving toward a solution. Over time, compounds that consistently classify correctly are not as heavily weighted in the analysis as compounds that are difficult to classify. The pattern recognition GA learns its optimal parameters in a manner similar to a neural network. The algorithm integrates aspects of both strong and weak learning to yield a "smart" one-pass procedure for feature selection and classification.

Spectral pattern recognition using self-organizing MAPS.

A Kohonen neural network is an iterative technique used to map multivariate data. The network is able to learn and display the topology of the data. Self-organizing maps have advantages as well as drawbacks when compared to principal component plots. One advantage is that data preprocessing is usually minimal. Another is that an outlier will only affect one map unit and its neighborhood. However, outliers can have a drastic and disproportionate effect on principal component plots. Removing them does not always solve the problem for as soon as the worst outliers are deleted, other data points may appear in this role. The advantage of using self-organizing maps for spectral pattern recognition is demonstrated by way of two studies recently completed in our laboratory. In the first study, Raman spectroscopy and self-organizing maps were used to differentiate six common household plastics by type for recycling purposes. The second study involves the development of a potential method to differentiate acceptable lots from unacceptable lots of avicel using diffuse reflectance near-infrared spectroscopy and self-organizing maps.

Machine learning based pattern recognition applied to microarray data.

MOTIVATION: Microarrays have allowed the expression level of thousands of genes or proteins to be measured simultaneously. Data sets generated by these arrays consist of a small number of observations (e.g., 20-100 samples) on a very large number of variables (e.g., 10,000 genes or proteins). The observations in these data sets often have other attributes associated with them such as a class label denoting the pathology of the subject. Finding the genes or proteins that are correlated to these attributes is often a difficult task since most of the variables do not contain information about the pathology and as such can mask the identity of the relevant features. We describe a genetic algorithm (GA) that employs both supervised and unsupervised learning to mine gene expression and proteomic data. The pattern recognition GA selects features that increase clustering, while simultaneously searching for features that optimize the separation of the classes in a plot of the two or three largest principal components of the data. Because the largest principal components capture the bulk of the variance in the data, the features chosen by the GA contain information primarily about differences between classes in the data set. The principal component analysis routine embedded in the fitness function of the GA acts as an information filter, significantly reducing the size of the search space since it restricts the search to feature sets whose principal component plots show clustering on the basis of class. The algorithm integrates aspects of artificial intelligence and evolutionary computations to yield a smart one pass procedure for feature selection, clustering, classification, and prediction.

Electronic van der Waals surface property descriptors and genetic algorithms for developing structure-activity correlations in olfactory databases.

A methodology to facilitate the intelligent design of new odorants (e.g., musks) with specialized properties has been developed as part of an ongoing research effort in machine learning. In a traditional framework, the introduction of a new odorant is a lengthy, costly, and laborious discovery, development, and testing process. We propose to streamline this process utilizing large existing olfactory databases available through the open scientific literature as input for a new structure/activity correlation methodology. The first step in this process is to characterize each molecule in the database by an appropriate set of descriptors. To accomplish this task, an enhanced version of Breneman's Transferable Atom Equivalent (TAE) descriptor methodology will be used to create a large set of electron density derived shape/property hybrid (PEST), wavelet coefficient (WCD), and TAE histogram descriptors. We have chosen these molecular property descriptors to represent the problem because they have been shown to contain pertinent shape and electronic properties of the molecule and correlate with key modes of intermolecular interactions. Traditional QSAR methodologies, which employ fragment based descriptors, have been shown to be effective for QSAR development within homologous sets of molecules but are less effective when applied to data sets containing a great deal of structural variation. In contrast to previous attempts at SAR, our use of shape-aware electron density based molecular property descriptors has removed many of the limitations brought about by the use of descriptors based on substructure fragments, molecular surface properties, or other whole molecule descriptors. Another reason for the mixed success of past QSAR efforts can be traced to the nature of the underlying modeling problem, which is often quite complex. To meet these challenges, a genetic algorithm for pattern recognition analysis has been developed that selects descriptors which create class separation in a plot of the two largest principal components of the data while simultaneously searching for features that increase clustering of the data.