Abstract: A method of estimating the cross-sectional area of a molecule for use in the prediction of ion mobility gives gas phase interaction radii determination and cross-sectional algorithm computation to provide separation and characterisation of structurally related isomers. More specifically, the invention provides a method of correlating the differences in the molecular structures with differences in anti-cancer activity of pre-determined anti-cancer drugs by utilizing a new algorithm for estimating the cross-sectional area of the molecules of such drugs.

Abstract: Method for the identification of a homogeneous material (e.g. a liquid) in a container (e.g. a bottle) by measuring its X-ray or gamma spectrum and deriving its specific attenuation function. The method comprises building a database of the attenuation functions of empty containers, of containers filled with various fluid materials and of the contained fluid materials itself (by subtracting or devoluting the empty-container-attenuation-function from the filled-container-attenuation-function), recording the spectrum of an unknown material in a container and comparing this spectrum to the spectra in the database.

Abstract: The exemplary embodiments of this invention relate at least in part to a method, apparatus and system to characterize white matter, such as for detecting a presence of a white matter impairment. An exemplary method to characterize white matter includes identifying at least one tract of interest (TOI) in the brain of a subject of interest, the tract of interest having a set of streamtubes representing white matter fibers; determining a set of quantitative tractography metrics associated with the tract of interest, the set of quantitative tractography metrics having a plurality of members; and comparing at least one member of the determined set of quantitative tractography metrics to a corresponding member of a reference set of quantitative tractography metrics, or comparison of one TOI in a single subject or group of subjects and other TOI in the same subject(s).

Abstract: Various embodiments of an oil monitoring apparatus are provided. In one embodiment, an oil monitoring apparatus includes a probe and an analyzing module in-line connected to the probe. The probe includes: a first sensor for measuring respective optical intensities of a light passing through the oil at respective red, green and blue wavelength ranges; a second sensor for measuring a water content; and a third sensor for measuring a temperature of the oil. The analyzing module calculates and monitors chemical deterioration of the oil, total contamination of the oil, a relative saturation of the oil by water and temperature of the oil based on the output signals of the first and third sensors. The oil monitoring apparatus monitors various parameters relating to the deterioration of the oil and to the physical properties of the oil.

Abstract: Thermodynamic properties of a natural gas stream can be determined in real time utilizing modeling algorithms in conjunction with one or more sensors for quantifying physical and chemical properties of the natural gas. A first data signal produced by a first sensor can include intensity as a function of wavelength. At least one region in the wavelength range outside of a selected absorption transition can be fitted to a function to obtain a zero-absorption baseline, and a carbon dioxide concentration can be determined based on a line strength at the selected absorption transition corrected by the zero-absorption baseline. A total hydrocarbon concentration in the gas stream can be inferred based on a database of characteristic natural gas concentrations, and an algorithm can be implemented that determines an energy content of the gas stream. Related techniques, apparatus, systems, and articles are also described.

Abstract: A portable laser-induced breakdown spectroscopy (LIBS) system has a laser module, a spectrometer connected to the laser module, and an analysis sub-system connected to the spectrometer, the analysis sub-system having: a data module having at least one set of reference data for a particular material; a processor configured to access data from the spectrometer generated from a sample under test, and to compare the data from the spectrometer to the set of reference data; and a user interface through which the analysis sub-system provides a user with information about a presence, if any, of the particular material in the sample under test.

Abstract: A system is provided wherein spectrometer measurements, and/or measurements from other analytical instruments, are transmitted to a processing station which determines the component substances of the sample(s) subjected to the measurements. The names of the component substances are then inserted into database search queries related to matters such as handling precautions, causes/sources of the substances, remedies and neutralizing agents for the substances, regulations related to the substances, etc. The results of the search queries are then provided to the personnel who made the measurements, preferably wirelessly and almost immediately after the measurements were made. The system therefore provides nearly immediate guidance as to what substances are present and how to handle them, which can be useful for inexperienced personnel in hazardous response, contraband detection, industrial process control, and other situations.

Abstract: In the process of identifying a protein by analyzing and processing mass spectrum data obtained for each micro area (pixel) created by subdividing a two-dimensional area on a sample, mass windows including a peak or peaks on the mass spectrum of each pixel are set (S10), and an integrated value of the ion intensities of the peaks included in each mass window is calculated (S11). For each mass window, a mapping image is created by collecting the integrated intensity values of the pixels (S12), and the mass windows are grouped by evaluating the similarity of the mapping images (S13 and S14). The peaks included in the mass windows belonging to the same group are regarded as originating from the same kind of substance, and those peaks are collected to create a mass spectrum (S15). Based on this spectrum, a protein is identified by a PMF method or the like. The present method can achieve a high level of identifying accuracy even if two or more kinds of proteins are mixed together.

Abstract: The present disclosure provides for a system and method for detecting, sizing, and classifying multiple particles in a sample. A Raman chemical image may be generated representative of a sample. This Raman chemical image may be analyzed to thereby determine at least one geometric property of at least one particle in the sample. Each pixel in the sample may be classified as comprising a particle associated with an active pharmaceutical ingredient of interest. This classification may be achieved by comparing a spectrum associated with each pixel with a reference spectrum. This comparison may be achieved by applying at least one chemometric technique.

Abstract: A system, a method, and a programmed device for measurement of translocational activity among cellular compartments process magnified images of cellular material exposed to an agent by segmenting and compartmentalizing the images and then measuring fractional localized intensity of two or more components in the segmented, compartmentalized image. The measured fractional localized intensities are compared to determine translocation of cellular material among the measured components caused by the agent.

Abstract: A system and method for measuring elemental concentrations of a material from a sample containing several elements by LIBS analysis. The material is heated to generate plasma and its chemical composition is determined from spectral analysis of its radiation. The spectral lines of interest are identified among those emitted by the constituents of each element composing sample. The intensities of the spectral lined identified are measured. From an estimate of temperature, electron density and relative concentration values, the chemical composition of the plasma is calculated. The absorption coefficient according to wavelength is calculated for the spectral zones of the lines of interest. From an estimate of the plasma width, the spectral radiance of the plasma is calculated for the same spectral zones and then a comparison of the intensity and shape of the spectrum thus calculated with those of the spectrum measured is performed.

Abstract: A method of mass spectrometry is disclosed wherein distortions in a mass spectrum are corrected for by determining or estimating the number of ions Qi which arrived in an ith time bin, wherein: Formula (I) and wherein qi is the actual total number of ion arrival events recorded in the ith time bin and x is an integer corresponding to the number of time bins which correspond with an estimated deadtime period.

Abstract: Mass spectra acquired by imaging mass spectrometry (IMS), in particular MALDI imaging of tissue sections, are each normalized by one of: the p-norm of the mass spectrum transformed by applying an exclusion list, the p-norm of the mass spectrum transformed by square rooting the intensity values, the median of the mass spectrum, and the median absolute deviation of the noise level of the mass spectrum.

Abstract: Ion mobility spectrometry systems, devices, and associated methods of operation are disclosed herein. In one embodiment, a method for performing ion mobility spectrometry includes ionizing a sample in gas phase and applying an electric field to the ionized sample in the gas phase, thereby moving the ionized sample along a drift region. The applied electric field has a plurality of strength values with respect to time, and the individual strength values being generally constant during a corresponding period of time. The method further includes detecting an ion intensity and a drift time of the ionized sample moving through the drift region under the applied electric field with the plurality of strength values.

Abstract: A system and method for quantitatively characterizing moisture content of an at least partially hydrophobic fluid sample. The method includes providing a dry solution of an aprotic solvent, adding at least a part of the fluid sample to the solvent to produce an extract-sample, performing infrared spectroscopic testing on the extract-sample to generate absorbance data representing at least one absorbance characteristic of the extracted sample, and generating moisture data for the sample based on the extracted sample data.

Abstract: The invention relates to a method for the qualitative and quantitative analysis of samples by optical emission spectroscopy with laser excitation (18), using a database created on single-element aqueous solutions all having the same pure element concentration, this database containing, for each element, the wavelengths of the emission lines and their respective intensities.

Abstract: Provided herein are systems and methods capable of detecting and discriminating and/or classifying hazardous biological agents or other hazardous agents. In one aspect, a system measures electromagnetic energy scattered by a material at the different polarizations states and wavelengths. The system then combines the measured electromagnetic wavelengths at the different polarization states and wavelengths into different combinations to produce input parameters for a classifier. The input parameters include both depolarization and wavelength-dependent elastic backscatter measurements of the material illuminated by transmitted electromagnetic energy. The combination of wavelength dependent depolarization measurements and wavelength dependent backscatter measurements provides a unique capability to classify (or discriminate) based on size, shape, and refractive index.

Abstract: Embodiments of the present invention are directed to apparatus and methods for performing mass spectrometry. Data pair information is subjected to an ion audit process in which data pair information that relates to scored compounds is subtracted from the data pair information. The depleted information more readily reveals data pair information for compounds present with smaller signals.

Abstract: The present invention relates generally to the field of investigational bioinformatics and more particularly to secondary structure defining databases. The present invention further relates to methods for interrogating a database as a source of molecular masses of known bioagents for comparing against the molecular mass of an unknown or selected bioagent to determine either the identity of the selected bioagent, and/or to determine the origin of the selected bioagent. The identification of the bioagent is important for determining a proper course of treatment and/or irradication of the bioagent in such cases as biological warfare. Furthermore, the determination of the geographic origin of a selected bioagent will facilitate the identification of potential criminal identity.

Abstract: Thermodynamic properties of a natural gas stream can be determined in real time utilizing modeling algorithms in conjunction with one or more sensors for quantifying physical and chemical properties of the natural gas. Related techniques, apparatus, systems, and articles are also described.

Abstract: Systems and method for mass spectrometry are presented. In one embodiment, a method comprises: (a) acquiring one or more fragmentation signatures for a reference sample, wherein each fragmentation signature of the reference sample is acquired with a unique tandem mass spectrometry mode; (b) identifying one or more discriminate features across the plurality of fragmentation signatures of the reference sample; (c) acquiring one or more fragmentation signatures for an unknown sample, wherein each fragmentation signature of the unknown sample is acquired according to the discriminant features of step (b); (d) identifying one or more discriminate features across the plurality of fragmentation signatures of the unknown sample; (e) scoring the fragmentation signatures of step (c) by comparing the discriminate features of the reference sample, from step (b), against the discriminate features of the unknown sample, from step (d); and (f) identifying a structural isomer based on the score of step (e).

Abstract: A method of analysing particles of a material which include a constituent is disclosed. The method comprises the steps of exposing particles of the material to x radiation having a range of x-radiation energies, detecting x-radiation intensities at two different energy levels transmitted through the particles, and determining the concentration of the constituent in particles from the detected intensities.

Abstract: A method is provided of calculating the structure of an inhomogeneous sample in which an electron beam is used to cause excitation of x-rays from the sample under known conditions of beam energy and geometry with respect to the sample. Notably the beam current is unknown. Measured x-ray intensity data for the sample corresponding to one or more sets of beam conditions and beam currents are firstly obtained, together with comparative x-ray intensity data for samples having known structures. A beam current factor for each beam condition is estimated and effective x-ray intensity data for each of the sets of conditions are then calculated using the measured and comparative x-ray intensity data and the beam current factor. The structure of the sample is then calculated for each of the sets of conditions using the effective x-ray intensity data. Predicting x-ray intensity data are produced corresponding to the calculated structure and compared with the effective x-ray intensity data.

Abstract: A precision molecular and motion sensor utilizing a Dispersed Fourier Transform Spectrometer to remotely sense targets. Remote sensing is conducted at various ranges, against various ambient backgrounds, to detect, classify, identify, characterize, and discriminate targets. A Dispersed Fourier Transform Spectrometer is expanded by modification and augmentation of existing optical, mechanical, and software components to enable basic terrestrial use while providing specific optimization for various applications which are designed with emphasis on the sensitivity of the Dispersed Fourier Transform Spectrometer.

Abstract: A multi-functional material composition comprising a zirconia host and containing a luminescent lanthanide oxide additive, in particular dysprosia (Dy2O3), wherein the lanthanide oxide additive is effective both in stabilizing the zirconia and providing for luminescent temperature sensing, and a method of determining a remaining useful life-time for the luminescent material composition from the proportion of a monoclinic phase (m) in the material composition.

Abstract: In one embodiment, a system and a method for identifying the class of a component of a mixture includes collecting samples from a sample source, determining a summed ion spectrum for each sample and generating sample data from the summed ion spectra, comparing the sample data with reference summed ion spectra of multiple reference substances to determine correlations between the reference substances and the sample data, and evaluating the correlations of the substances of each substance class to determine which substance class most closely correlates to the sample data.

Abstract: A biosensor system determines the presence and/or concentration of an analyte in a sample using one or more calibrated correlation equations. The analysis may be electrochemical, optical, or a combination thereof. The biosensor system may be implemented using a measurement device and a sensor strip. The measurement device applies test signals to a multi-layered encoding area of the sensor strip. Calibration information is determined from the patterns generated by the interaction of the test signals with the multi-layered encoding area.

Abstract: The Invention is a method for quantitative analysis of a mixture of molecular compounds by two-dimensional gas chromatography having application for quantitative analysis of products from the chemical or petroleum industry. A two-dimensional gas chromatography is carried out, during which a chromatographic signal is recorded. A chromatogram in two dimensions on which chromatographic peaks form spots is generated from the signal. These spots are defined by means of polygons. Then, for each polygon, chromatographic signal portions contained between two intersections of the polygon with columns of the chromatogram are extracted. Start and end times are defined for the chromatographic peaks present in these portions and the polygon is adjusted by shifting its intersection points according to the start and end times of the chromatographic peaks. Finally, molecular compound amounts are determined by calculating the surface area of the polygons thus adjusted.

Abstract: Chromatograms and mass spectra produced by an LC/MS system are analyzed by creating a two-dimensional data matrix of the spectral and chromatographic data. The two-dimensional matrix can be created by placing the spectra generated by the mass spectrometer portion of the LC/MS system in successive columns of the data matrix. In this way, the rows of the data matrix correspond to chromatographic data and the columns of the data matrix correspond to the spectra. A two-dimensional filter is specified and applied to the data matrix to enhance the ability of the system to detect peaks associated with ions. The two-dimensional filter is specified according to desired criteria. Rank-1 and rank-2 filters can be specified to improve computational efficiency. One method of applying the two-dimensional filter is through convolution of the data matrix with the two-dimensional filter to produce an output data matrix. Peaks corresponding to detected ions are identified in the output data matrix.

Abstract: A method and system for nuclear substance revealing using muon detection technique is presented. In some aspects, naturally occurred muons are selected from the flow of charged particles. Muon coordinate and incidence angle measured above and below the interrogated volume can be used for the decision making on the presence of nuclear substance inside the volume. The system is adapted for performing measurements on moving objects such as moving trucks. A combination of the nuclear substance detection system with an explosive sensing system is presented.

Abstract: A method, system, and computer program product for identification of more than two pure components from two mixtures using sparse component analysis. Spectroscopic data for two mixtures X are analyzed in a recording domain or in a first new representation domain by using linear transform T1, wherein pure components in the first new representation domain are sparser than in the recording domain. The number of pure components and mixing matrix are estimated by means of a data clustering algorithm. The pure components are estimated by means of linear programming, convex programming with quadratic constraint (l2-norm based constraint) or quadratic programming method with l1-norm based constraint. The estimated pure components are ranked using negentropy based criterion.

Abstract: An apparatus and method for measuring the crystallographic orientation relationship of neighboring grains and the characteristics of grain boundaries using a goniometer of a transmission electron microscope are disclosed to check the orientation relationship between two crystals and the characteristics of grain boundaries with a small error in real time. An apparatus for measuring the orientation relationship between neighboring grains and the characteristics of grain boundaries by using a goniometer of a transmission electron stereoscope, the apparatus comprising a goniometer mounted at a transmission electron microscope and a measurement unit for revealing the characteristics of grain boundaries of a specimen by linear-algebraically interpreting the relationship between crystal axes and tilt axes of the specimen using the goniometer.

Abstract: Systems and methods for monitoring a sample or a sample flow associated with a process or an environment. The systems and methods transmit terahertz signals at the sample, receive a resulting spectral response, perform a spectral analysis, and display a result or choose a course of action. The analysis compares the sample's absorption or reflection spectral response to known spectrums to determine composition; or to determine if the sample flow has deviated from “normal”. In one embodiment, the systems and methods use reflection terahertz on a contained sample; in another it uses transmission terahertz to look at a sample flow outside the vehicle. In this embodiment the analysis is used to determine sample composition. In other embodiments, the analysis is used to discern or warn of changes, or to choose a course of action.

Abstract: A system for measuring properties of a medium includes an electromagnetic generator for forming a CW carrier, a digital encoder for forming a digital message, and a modulator for modulating the CW carrier with the digital message to form a digitally modulated CW carrier. The medium provides a channel for propagating the digitally modulated CW carrier. The system further includes a receiver configured to receive the propagated, digitally modulated CW carrier, and a processor for measuring at least one property of the medium. The medium may be disposed within a gaseous atmosphere, a body of water, or a cell of a laboratory.

Abstract: A scanning electron microscope having a charged particle beam that when in a state being irradiated toward a sample, a voltage is applied to the sample so that the charged particle beam does not reach the sample. The scanning electron microscope also detects information on a potential of a sample using a signal obtained, and a device for automatically adjusting conditions based on the result of measuring.

Abstract: To provide an analyzer configured to enable to determine whether or not phosphoric acid is bound to a peptide or protein in a short time according to a simple procedure, and to provide a program for use in the analyzer, and a recording medium for storing the program. A spectrum of a peptide or protein in the infrared region is determined so as to specify the type of a phosphorylated amino acid in the peptide or protein based on a peak position in a region of 1,000 to 1,100 [cm?1] of the spectrum.

Abstract: A method of analyzing data from a mass spectrometer provides data-dependent acquisition. An extracted ion chromatogram (XIC) is created for each m/z data point of mass spectral scans and the XIC for each m/z data point are correlated to a model function to obtain a XIC correlation value. A weighting function is applied to the XIC correlation value to obtain a current weighted intensity for each m/z point, which is used to reconstruct a weighted mass spectrum. The value or range of intensities of interest of the weighted intensity data or raw data is transformed from the time domain into the frequency domain, and the transformed data is used to make a real-time decision for the data-dependent acquisition. The data-dependent acquisition can be the performance of tandem mass spectrometry. A sample processing apparatus receives the sample and a computer readable medium provides instructions to the apparatus.

Abstract: A method and apparatus for performing time of flight mass spectrometry wherein the number of sums of transients taken for generating a given spectra is determined as a function of a characteristic of the incoming data for that spectrum. For instance, the number of transient measurements taken for a given spectrum output can be determined as a function of the abundance of ions in the sample or the abundance of ions corresponding to a base peak or another selected peak. In yet another embodiment, the collection of transients is terminated when a threshold signal to noise ratio is attained.

Abstract: A particulate determination method determines by onetime scanning, the size of a particulate included in a plurality of particulates of various sizes which are arranged on a disc. False recognition of the number of particulates is avoided even when a plurality of particulates are adjacent to each other. A photodetector detection signal is judged using plural threshold values according to the sizes of particulates to be detected. Results of determinations corresponding to the respective threshold values are stored on mutually independent memory maps. When counting particulates, a particulate size and a particulate count value are determined from a combination of stored data appearing in a scanning window at the same position on the respective memory maps.

Abstract: In a method for automatic substance determination based on spectroscopic examinations of unknown substances in comparison to known test substances, digital data sets are determined by a delta modulator from spectra of known test substances and saved as prototypes in a database. Digital data sets of the unknown substances are determined from spectra by the delta modulator and are sequentially compared with the digital data sets of the prototypes of the database by a comparator. For a positive result of comparing, the unknown substances are allocated to a respective prototype as a determined case in the database. For a negative result of comparing, the unknown substances are allocated to undetermined cases of the database. The delta modulator, the database, the comparator, and the allocator are components of a data processing system and are linked and interconnected in accordance with the sequence of the method steps.

Abstract: A method and system for spectrum data analysis. The method comprises the steps of collecting a spectrum of an unknown material; providing a set of data templates; calculating weighting factors for the element data templates to minimize error in approximating the spectrum; removing one or more of the templates having negative weights in approximating the spectrum; and re-calculating an approximation of the spectrum with said one or more templates removed. Embodiments of the invention are suitable for analyzing noisy spectra having relatively few data points.

Abstract: The invention is directed to a method and a kit for calibrating a photoluminescence measurement system, in particular a fluorescence measurement system. The kit includes a number of fluorescence standards i and their corrected and certified fluorescence spectra Ii(?), whereby the fluorescence standards i are selected, so that their spectrally corrected fluorescence spectra Ii(?) cover a broad spectral range with high intensity. The standards are characterized by large half-widths FWHMi of their bands of at least 1400 cm?1. According to the method of the invention, partial correction functions Fi(?) are generated by forming the quotient of the measured fluorescence spectra Ji(?) and the corresponding corrected fluorescence spectra Ii(?), which are then combined to form a total correction function F(?) for a broad spectral range.

Abstract: The present invention provides, inter alia, methods of characterizing a small molecule organic material, e.g., a drug or a drug product. This method includes subjecting the solid small molecule organic material to x-ray total scattering analysis at a short wavelength, collecting data generated thereby, and mathematically transforming the data to provide a refined set of data.

Abstract: A method and a processing device may be provided for performing efficient weighted consistent sampling. A group of sets having multiple elements with associated weights may be provided. A single hash function may be applied to each of the elements of the group of sets to produce consistent uniformly distributed non-negative random numbers. Transformed values corresponding to each of the elements may be produced by determining a wth root of a value based on applying the hash function to a respective element, where w may be based on a weight associated with the respective element. A minimum transformed value or a maximum transformed value may be determined for each of the sets. Sets having matching ones of the minimum transformed value or the maximum transformed value may be determined. The determined sets may be considered to be similar.

Abstract: The present invention relates to a method for detecting N gases, each having a corresponding spectral signature. The method comprises determining, on the basis of a Principal-Component Analysis of the spectral signatures of the N gases, M wavelengths, on the basis of which said spectral signatures can be represented. Furthermore, the method comprises emitting, for each of the M wavelengths determined, a corresponding electromagnetic radiation having said wavelength. The method also comprises acquiring, for each of the M wavelengths determined, a corresponding back-scattered electromagnetic radiation having said wavelength. Finally, the method comprises detecting and identifying one of the N gases on the basis of the corresponding spectral signature and of at least one electromagnetic radiation acquired.

Abstract: Among other things, methods, systems, apparatus for performing on-the-fly apportionment are described. In particular, spectrum data associated with a particle is acquired in real-time. The acquired real-time spectrum data is analyzing in real-time to classify the particle. Analyzing the data in real-time includes comparing the acquired spectrum data with a library of known mass spectral fingerprints to obtain a match.

Abstract: A system and method for providing amplitude spectroscopy is provided. Generally, the system contains a generator for providing a waveform for analysis of a multilevel quantum system, wherein the generator has the capability of changing amplitude of the waveform provided and driving the multilevel quantum system at a fixed frequency while sweeping amplitude. A detector is also provided for reading population in different energy states of the multilevel quantum system, wherein the detector plots an amplitude spectroscopy response of the multilevel quantum system. A memory and processor are provided within the system where the processor is configured by the memory to perform the step of plotting an energy-level diagram of the multilevel quantum system from the amplitude spectroscopy plot of the multilevel quantum system.

Abstract: A mass spectrometer comprises an ion detector, an analog-to-digital (A/D) converter, a sample adjuster, and an adder. The A/D converter is configured to generate digital samples representing an analog signal received from the ion detector during a mass scan. The adder is configured to sum the samples with corresponding unsuppressed samples representing analog signals received from the ion detector during previous mass scans, the summed samples defining a mass spectrum. The sample adjuster is configured to identify a peak defined by the samples and to suppress all but one of the samples defining the identified peak to enhance resolution of a peak in the mass spectrum.

Abstract: A method for determining elemental composition of ions from mass spectral data, comprising obtaining at least one mass measurement from mass spectral data; obtaining a search list of candidate elemental compositions whose exact masses fall within a given mass tolerance range from the accurate mass; reporting a probability measure based on a mass error; calculating an isotope pattern for each candidate elemental composition from the search list; constructing a peak component matrix including at least one of the isotope pattern and mass spectral data; performing a regression against at least one of isotope pattern, mass spectral data, and the peak component matrix; reporting a second probability measure for at least one candidate elemental composition based on the isotope pattern regression; and combining the two the probability measures into an overall probability measure. A method for determining elemental isotope ratios from mass spectral data.

Abstract: The invention provides methods and systems of determining biopolymer profiles and correlations between structural units (residues) of a biopolymer based on sampling of the conformational space available to the molecule. The correlations between these structural units can further be used to find networks within a biopolymer such as the coupled residue networks in a protein. The invention also provides for designing and engineering biopolymers including polypeptides, nucleic acids and carbohydrates using the information derived from the conformation clustering and subsequent methods described herein.