Abstract: Methods and systems for detecting and quantifying signal peaks from ESI-TOF-MS data may include creating a signal model and a noise model for mass spectrometry (MS) data. The method may also include detecting a signal peak based, at least in part, on the signal model and the noise model for the MS data. The method may further include determining an amplitude of the detected signal peak based, at least in part, on the signal model and the noise model for the MS data.

Abstract: A sample analyzer is offered which creates a ternary scatter diagram representing a concentration ratio distribution of three elements out of several elements to be analyzed. This three-dimensional graph is created by adding an axis to the ternary scatter diagram and representing concentration information about the two additional elements on the added axis. The sample analyzer performs elemental analysis of a sample by scanning a primary beam over the sample and detecting a signal emanating from the sample. The added axis intersects the plane of the ternary scatter diagram.

Abstract: The present invention is directed to a system for producing a target composition having one or more target property values. The system provides real time measurements of property values of the target composition being produced. The system can further provide real time image of the target composition for quality control and adjustment on one or more property values, such as color property values. The system can be used for producing the target composition, such as coating compositions, with improved quality control and increased productivity. The system can be used for OEM or refinish coating manufacturing or small volume paint mixing or adjustment operations.

Abstract: This disclosure provides for new methods for quantification of metabolite concentrations in metabolomics studies, which addresses the difficulties in quantification through 1D peak integrals due to significant peak overlaps in metabolomics samples. For samples from uniformly 13C-labeled organisms the 2D NMR 13C-13C constant-time (CT) TOCSY experiment provides high-resolution information about individual metabolites that allows their identification via database searching or, in the case of novel compounds, through the reconstruction of their backbone-carbon topology. This disclosure further demonstrates using CT-TOCSY spectra for quantification purposes.

Abstract: A method of processing an image charge/current signal representative of trapped ions undergoing oscillatory motion. The method includes applying a validity test to each of a plurality of peaks in the image charge/current signal in the frequency domain, wherein applying the validity test to a peak in the image charge/current signal in the frequency domain includes determining whether a phase angle associated with the peak meets a predetermined condition. The method also includes forming a new image charge/current signal that: includes data representative of one or more peaks that have passed the validity test; and excludes data representative of one or more peaks that have failed the validity test. The method may be performed by a mass spectrometry apparatus.

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: Techniques are described for resolving and identifying peaks of signal intensity in mass chromatograms so that the peaks may be associated with components (e.g., chemical and/or ionic species) representative of an analysis sample to identify the components. The techniques facilitate correction of shift errors in the peaks of signal intensity of the mass chromatograms.

Abstract: The invention relates to a method for analysing mass spectral data obtained from a sample in GC×GC (2-dimensional) mass spectrometry, comprising: (a) comparing mass spectral data of an analyte with mass spectral data of candidate compounds of known structure in a data library; (b) identifying a plurality of candidate compounds from the library based on similarities of mass spectral data; (c) predicting, for each candidate compound, a value of at least one analytical property using a quantitative model based on a plurality of molecular descriptors; and (d) calculating a match score for each candidate compound based on the value predicted in step (c) and a measured value of the analytical property for the analyte.

Abstract: One embodiment provides a method of determining an unknown degree of crystallinity, the method comprising: constructing a master curve plot comprising a plurality of reference curves, each reference curve representing a relationship between electrical resistivity and temperature for one of a plurality of reference alloy samples having a chemical composition and various pre-determined degrees of crystallinity; for an alloy specimen having the chemical composition and the unknown degree of crystallinity, obtaining a curve representing the electrical resistivity and temperature thereof; and determining the unknown degree of crystallinity by comparing the curve to the master curve plot.

Abstract: Complex gun code computations can be made to converge more quickly based on a selection of one or more relaxation parameters. An eigenvalue analysis is applied to error residuals to identify two error eigenvalues that are associated with respective error residuals. Relaxation values can be selected based on these eigenvalues so that error residuals associated with each can be alternately reduced in successive iterations. In some examples, relaxation values that would be unstable if used alone can be used.

Abstract: A crystalline phase identification method, a crystalline phase identification device, and a crystalline phase identification program which can conduct qualitative analysis with higher precision are provided.

Abstract: A method is provided for calibrating mass-to-charge ratio measurements obtained from a time-of-flight mass spectrometer used as a detector for a chromatographic system. The method can include introducing a calibrant material into the time-of-flight mass spectrometer after a sample is introduced to the chromatographic system, but before the analysis of the sample is complete, such that calibrant material and sample material are not present at the ion source of the mass spectrometer, contemporaneously. The method can include acquiring a multiplicity of mass spectra of the calibrant material during an analytical run, and in some embodiments, calculating a multiplicity of mass calibrations on the basis of mass spectra obtained from the calibrant material introduced during the analytical run.

Abstract: An aquatic environment monitoring system and method that includes correction for adverse conditions in the monitoring system involving the development of confidence levels for certain conditions in the monitoring system using stored information related to the aquatic environment and/or the monitoring system. Corrections to adverse conditions may be made by the environment monitoring system automatically by the monitoring system and manually via communications to a user of the system.

Abstract: In estimating a structural formula of an unknown substance produced through partial structural change of an original substance having a known structure caused by metabolism or the like, structural change is considered in two stages, the elimination of a partial structure and the addition of another partial structure. First, an additional partial structure is collected as known information in addition to an MSn spectrum of the unknown substance and a structural formula of the original substance. A structural formula at the time when a partial structure is eliminated from the original substance is estimated, and a structural formula of each of product ions is estimated. The structural formula of the unknown substance is determined by estimating a structure that can produce the candidates for structural formulas of the product ions by dissociation.

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: The method and apparatus are used to determine class, grade and properties of fuel samples, regardless of ambient, instrument, or sample temperature, using mathematical correlations between fuel class, grade and properties and their spectra developed from a database of samples with measured properties and spectra. The ability to measure a fuel sample using the present method and apparatus is useful in identifying unknown fuel samples, determining suitability in equipment, and monitoring and controlling fuel processes, such as blending operations, distillation, and synthesis.

Abstract: A method of determining the mass-to-charge ratios of ions in a sample is disclosed. The method includes determining a data acquisition time, where the data acquisition time is a predetermined fraction of the greatest time of flight. The method also includes providing ions from a continuous beam of a sample to a time-of-flight mass analyzer at pulse intervals having a duration equal to the predetermined fraction of the greatest flight time. The method also includes measuring a peak width and a flight time value for each of the ion species in the sample after summing the data acquired during several pulse intervals and correcting the measured flight time values according to a correlation of measured peak width values with calibration data of peak width versus flight time.

Abstract: An apparatus for elemental analysis of particles such as single cells or single beads by mass spectrometry is described. The apparatus includes means for particle introduction; means to vaporize, atomize and ionize elements associated with a particle; means to separate the ions according to their mass-to-charge ratio; means to detect the separated ions, means to digitize the output of the means to detect the ions; means to transfer and/or to process and/or record the data output of the means to digitize, having means to detect the presence of a particle in a mass spectrometer; and means to synchronize one of the means for ion detection, data digitization, transfer, processing and recording with the means to detect the presence of a particle. Methods and computer readable code implementing aspects of the apparatus, and for reducing the rates of data generation, digitization, transfer, processing and recording are also described.

Abstract: Electromagnetic proximity detection method for a buried structure executed with a mobile detection device, including sensing an electromagnetic field emitted from the structure as an analog electrical signal and digitalizing the analog electrical signal as a digital signal, performed after or while filtering the analog and/or digital signal. The proximity of the buried structure is determined by analyzing the digital signal, wherein the detection method can be alternatively executed in at least two of the following modes of detection: Power-Mode of detection, Radio-Mode of detection or Active-Mode of detection. An additional Switching-Mode of operation includes a repeated sequential detection in at least two of the mentioned modes of detection and is done by automatic subsequent alternating of the mode of detection with a minimum rate of alternation that an area of detection is coverable by the at least two modes of detection in a single execution of the detection method.

Abstract: The method and apparatus are used to determine class, grade and properties of fuel samples, regardless of ambient, instrument, or sample temperature, using mathematical correlations between fuel class, grade and properties and their spectra developed from a database of samples with measured properties and spectra. The ability to measure a fuel sample using the present method and apparatus is useful in identifying unknown fuel samples, determining suitability in equipment, and monitoring and controlling fuel processes, such as blending operations, distillation, and synthesis.

Abstract: Methods and apparatus for LC/IMS/MS analysis involve obtaining noisy raw data from a sample, convolving the data with an artifact-reducing filter, and locating, in retention-time, ion mobility, and mass-to-charge-ratio dimensions, one or more ion peaks of the convolved data.

Abstract: A disclosed method involves: receiving, by a processing device, a first plurality of photon count values indicating a number of photons detected by an optical system during a plurality of first time periods as a result of laser beam excitation of an observation volume of a sample during fluorescence fluctuation microscopy analysis; calculating, by the processing device based on the first plurality of photon count values, a first count rate per molecule indicating the average number of photons detected per molecule of the observation volume; and generating, by the processing device based on the first count rate per molecule, a control signal for configuring a phase modulation device of the optical system.

Abstract: A mass spectrometer is disclosed wherein an ion signal is split into a first and second signal. The first and second signals are multiplied by different gains and are digitised. Arrival time and intensity pairs are calculated for both digitised signals and the resulting time and intensity pairs are combined to form a high dynamic range spectrum. The spectrum is then combined with other corresponding spectra to form a summed spectrum.

Abstract: A method and apparatus for estimating the structure of an unidentified substance produced from an original substance having a known structural formula through partial structural change caused by metabolism or the like. A mass difference between a product ion, originating from the unidentified substance and having a partial structure including a structural change site, and a product ion, originating from the original substance and having a partial structure prior to the structural change, is equal to the mass difference between the original substance and the unidentified substance. Therefore, when pairs of product ions each having such a mass difference are selected to be compared with partial structures obtained from the known structural formula of the original substance, a minimum common partial structure having the structural change site is obtained.

Abstract: A method for identifying the source of vermiculite insulation in situ using a portable spectrometer with a light-emitting contact probe and a personal computer. Identification is accomplished using NIR reflectance spectroscopy and absorption band depth ratios to differentiate between vermiculite sources and to test for the presence of amphibole, talc, or serpentine contaminants in vermiculite insulation.

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: The invention relates to the detection and quantification of polypeptides using mass spectrometry. Specifically, the invention provides a method for testing whether a target polypeptide is present in a sample of a set of polypeptides, a method for deriving a value for distinguishing polypeptides of a set of polypeptides from each other, a database containing values for distinguishing each polypeptide of a set of polypeptides from each other, and an apparatus for configuring a mass scan of a mass spectrometer to test whether a target polypeptide of a set of polypeptides is present in a sample of the set.

Abstract: A method for determining information regarding an object comprising particles includes obtaining a wave function representative of the object detected at a detection surface of a detection system for detecting the wave function, deriving at least two spatial frequencies of the detected wave function, and deriving for each of the at least two spatial frequencies at least a phase based on the obtained wave function. A functional relationship between the spatial frequency and the phase is analyzed for the spatial frequencies. At least one parameter indicative of a property of the object is derived therefrom. A corresponding system involves the method as well as corresponding computer-related products.

Abstract: A method of mass spectrometry is disclosed wherein a signal output from an ion detector is digitized by an Analogue to Digital Converter and is then deconvoluted to determine one or more ion arrival times and one more ion arrival intensities. The process of deconvoluting the ion signal involves determining a point spread function characteristic of an ion arriving at and being detected by the ion detector. A distribution of ion arrival times which produces a best fit to the digitised signal is then determined given that each ion arrival is assumed to produce a response given by the point spread function. A plurality of ion arrival times are then combined to produce a composite ion arrival time-intensity spectrum.

Abstract: A method of acquiring and interpreting data using a mass spectrometer system and a local mass spectral library comprises: (a) generating a multiplexed mass spectrum, the multiplexed mass spectrum comprising a superposition of a plurality of product-ion mass spectra comprising a plurality of product-ion types, each product-ion mass spectrum corresponding to fragmentation of a respective precursor-ion type; (b) recognizing a respective set of two or more product-ion types corresponding to each of one or more of the product-ion mass spectra by recognizing correlations between the elution profiles of said two or more product-ion types corresponding to each said respective set; and (c) determining if each recognized set of two or more product-ion types corresponds to a product-ion mass spectrum previously observed using said mass spectrometer system by comparing the m/z ratios of the product ion types to information in at least one entry of the local mass spectral library.

Abstract: Methods, apparatus and systems for acquiring spectrometric data from analyte ions implement transient-level data acquisition and peak correction in a time-of-flight mass spectrometer. Transient spectra including analyte peaks and reference mass peaks are recorded, from which a set of averaged peak centroids of the reference masses is generated. The peaks of reference masses in each transient spectrum are compared to the averaged peak centroids. From this comparison, an appropriate correction function is applied to each transient spectrum to correct the positions of the analyte peaks in each transient spectrum. The corrected transient spectra are then summed to obtain a corrected averaged spectrum.

Abstract: Systems and method for detecting optical signals, and for discriminating optical signals emitted by an emission moiety that is excited by an associated excitation signal from background signals and other optical noise, employing digital techniques for determining the portion of a detected optical signal having a modulation frequency corresponding to a modulation of the associated excitation signal.

Abstract: Determining the composition of a mineral sample entails comparing measurements of a sample to mineral definitions and determining a similarity metric. The mineral definition includes a subspace of compositional values defined by end members. The similarity metric is related to a projection of the measured data point onto the subspace or onto an extension of the subspace.

Abstract: An improved mineral analysis system includes mineral definitions that include not only characteristics of the minerals, but also variability in those characteristics. The variabilities allow the calculation of ranges of expected values for different quality of measurements, for example, for different numbers of x-ray counts. Match probabilities can therefore be calculated to more accurately determine the composition of a mineral sample.

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: Technologies are generally described for systems and methods for detecting chiral properties of materials and separating materials based on their chiral properties. A chiral vector is constructed from anisotropy properties of a polarization-dependent output signal from a sample. Different types of molecules from the sample can be differentiated based on a magnitude of the chiral vector. Chiral properties of the sample can be detected based on an angle of the chiral vector. The output signal can be a fluorescent emission from the sample and can be used to detect chiral properties of a substantially opaque sample.

Abstract: Systems and methods of identifying, sequencing and/or detecting nucleic acid polymers, as well as related components (e.g., substrates, software and the like) are disclosed.

Abstract: A mass spectrometry system is mounted with (1) an action planning module for determining a measurement schedule provided by a combination of an MS analysis and an MSn analysis (where n?2) according to a measuring time provided previously; and (2) a mass spectrometry unit having a tandem mass spectrometry function for outputting a mass spectrum obtained by performing each measurement action constructing the measurement schedule.

Abstract: Absolute quantitation of protein in a sample is provided by comparing a sum or average of the N highest ionization intensities observed for peptides of a particular protein along with a calibration standard. The calibration standard can be in the form of a table generated by prior protein peptide analysis performed using one or more pre-determined proteins. The comparison is used to determine a corresponding absolute quantity of protein based on the observed sum or average of ionization intensities. A simple conversion factor can be applied to the calibration standard value to determine the absolute quantity of protein in the sample.

Abstract: A method of determining a concentration of a gas in a sample and/or of the composition of a gas by means of a spectrometer includes measuring an absorption signal of the gas as a function of the wavelength. The wavelength substantially continuously runs through a wavelength range and is superimposed by a harmonic wavelength modulation, wherein the influence of the wavelength modulation on the absorption signal via the light source modulation properties and the detection properties of the spectrometer is dependent on the device properties of the respective spectrometer. The method includes converting the absorption signal into at least one first derivative signal; deriving a gas concentration measurement parameter from the first derivative signal; determining the concentration and/or composition of the gas from at least the gas concentration measurement parameter and from a calibration function compensating for influences of state variables of the gas and of the spectrometer properties.

Abstract: The present invention provides a method for calibrating the crystal-level detection efficiency, which is capable of evaluating the influences caused by the penetration effect of the crystals of a scintillation detector so as to calculate the difference of detection efficiency between crystals correctly and thereby calibrate the difference between crystals appropriately such that the quality of the imaging result is improved accordingly. The method of present invention is simple without modifying the hardware design and consequently the design cost, manpower cost and time cost can be reduced.

Abstract: A method of processing a plurality of image charge/current signals representative of trapped ions undergoing oscillatory motion, e.g. for use in an ion trap mass spectrometer. The method includes producing a linear combination of the plurality of image charge/current signals using a plurality of predetermined coefficients, the predetermined coefficients having been selected so as to suppress at least one harmonic component of the image charge/current signals within the linear combination of the plurality of image charge/current signals.

Abstract: A fiber optic input receives light reflected from an unknown compound. An input mask encodes the light received with a one-dimensional input code. A spectral imaging subsystem images the input coded mask and disperses the image. An output mask receives the dispersed image on a row and, at each time step of a plurality of time steps, changes the code of the row to further encode the image. An illumination subsystem collects the additionally encoded light from the row at each time step. A point detector receives the collected light from the illumination subsystem and converts it to an electrical signal at each time step. A memory stores the electrical signal at each time step. A processor calculates a spectral signature for the unknown compound from the electrical signals stored, the one-dimensional input code, and the different additional one-dimensional codes applied.

Abstract: This invention relates to a method and system for determining the composition of an unknown sample. The present invention comprises a method of calibrating an x-ray spectrometer that does not require measuring all possible elements under the operating conditions used to measure the unknown sample to be analyzed. According to a preferred embodiment, the local instrument can be calibrated from an x-ray spectrum of a single elemental standard. The instrument will have a stored library containing high quality spectra for all elements being analyzed. The analysis of the single element is compared to the library spectra for that element to define a transformation that is used to create a calibrated spectra library that includes a calibrated spectrum for each spectrum in the original library. As a result, the spectra generated by the local instrument can be compared to the calibrated library spectra to determine the elements in an unknown mineral.

Abstract: An ion radiation damage prediction method includes a parameter computation step of computing the incidence energy and incidence angle of an incident ion hitting a fabricated object, and a step of searching for data in databases created in advance on the basis of the computed incidence energy and angle, the databases storing distributions of quantities of crystalline defects having an effect on the fabricated object, ion reflection probabilities and ion penetration depths. The method also includes finding the penetration depth and location of the incident ion based on the data found in the searching step and based on the computed incidence energy and angle, and computing a quantity of defects in the fabricated object from the penetration depth and location. A distribution of defects may be computed by performing the aforementioned steps for many incident ions.

Abstract: A method of and apparatus for improving the resolution of compounds eluted from a separation device are disclosed, particularly suited for use in the fields of gas or liquid chromatography.

Abstract: A method and system for the identification and/or characterization of properties of a sample using mass spectrometry. The method involves producing a measured spectrum of data from a sample using a mass spectrometer, deconvoluting the measured spectrum of data by Bayesian inference to produce a family of plausible deconvoluted spectra of data, inferring an underlying spectrum of data from the family of plausible deconvoluted spectra of data and using the underlying spectrum of data to identify and/or characterize the sample.

Abstract: Technologies related to identification of a substance in an optimized manner are provided. A reference group of known materials is identified. Each known material has known values for several classification parameters. The classification parameters comprise at least one of T1, T2, T1?, a relative nuclear susceptibility (RNS) of the substance, and an x-ray linear attenuation coefficient (LAC) of the substance. A measurement sequence is optimized based on at least one of a measurement cost of each of the classification parameters and an initial probability of each of the known materials in the reference group.

Abstract: One or more embodiments of the invention are directed to sample tubes comprising a cylindrical elongate tube having a gripping section with at least one discontinuity extending radially about the outside surface of the elongate tube. Methods of making sample tubes and their use in sample handlers are also described.

Abstract: A calibration function for time-of-flight mass spectrometers that converts ion times of flight into mass to charge ratios, takes into account not only the time of flight of a specific ionic species, but also the ion signal intensity of that ionic species. Use of the conversion function reduces nonsystematic deviations of the calculated mass values from the true mass values previously experienced in time of flight mass spectrometers.