Abstract: An information processing device processes information based on a plurality of chromatograms obtained by analyzing a plurality of samples. A determination processing unit determines presence or absence of each of a plurality of target components in each sample based on the plurality of chromatograms. A list generation processing unit generates a list associating the plurality of target components with each sample and indicating the presence or absence of each of the plurality of target components in each sample determined by the determination processing unit. Checking the list enables prompt confirmation of the presence or absence of the target components in each of the plurality of samples.

Abstract: Disclosed are methods, systems, and computer program products for using liquid chromatography/tandem mass spectrometry (LC-MS/MS) for the analysis of endogenous biomarkers, such as 11-oxo androgens, in a sample. The 11-oxo androgens may comprise at least one of 11-hydroxyandrostendione (11OHA), 11-hydroxytestosterone (11OHT) or 11-ketotestosterone (11KT). More specifically, the methods, systems, and computer program products are described for detecting and quantifying the amount of an 11-oxo-androgen in a sample.

Abstract: A method for synchronizing data for gas samples with volatile organic compounds. The data includes chromatographic data indicative of molecule retention times. The method includes identifying or selecting marker molecules and clustering the plurality of gas samples into a plurality of clusters according to a clustering criterion. Next, a first correction of retention time deviations is performed on the data for the gas samples between clusters by using the marker molecules as anchor points to provide a coarse reduction of retention time deviations between the data. Finally, a second correction of retention time deviations is performed on the data, so as to further reduce retention time deviations between the data. The method reduces significant retention time deviations to allow, e.g., breath sample fingerprints obtained by different equipment at different times to be compared in one database for use on a digital platform.

Abstract: A method for determining a quantity of an analyte in a liquid sample, comprises: adding a known quantity of an internal standard comprising an isotopically labeled version of the analyte to the sample; (b) providing a continuous stream of the sample having the internal standard to an inlet of a Liquid Chromatography Mass Spectrometry (LCMS) system; and repeatedly performing the steps of: performing a data-independent analysis of the precursor ion species using a mass analyzer, whereby mass spectra of a plurality of fragment-ion species are acquired; calculating one or more degree-of-matching scores that relate to either a number of ions of the internal standard that overlap between results of the data-independent analysis and tabulated mass spectral data of the internal standard; and performing quantitative tandem mass spectrometric analyses of the internal standard and the analyte if each of the degree-of-matching scores meets a respective degree-of-matching condition.

Abstract: The present invention relates to novel organic dinitroxide biradical compounds and their use as polarizing agents, in particular, in the techniques of Nuclear Magnetic Resonance (NMR) of solids or liquid samples and medical imaging.

Abstract: Imaging mass spectrometry section (100) performs a mass spectrometric analysis at each of the micro areas set within a measurement area on a target sample, and acquires a graphical image showing a signal-intensity distribution at a specific mass-to-charge ratio or mass-to-charge-ratio range. Quantitative analysis section (300) determines a quantitative value using an analysis result obtained by performing an analysis on the sample collected from each predetermined site within the measurement area of the target sample, using a predetermined analytical technique exhibiting a higher level of quantitative determination performance than the mass spectrometric analysis.

Abstract: Methods are provided for determining the amount of an IGF-I and/or IGF-II protein in a sample using high resolution/high accuracy mass spectrometry. The methods generally comprise enriching an IGF-I and/or IGF-II protein in a sample, ionizing an IGF-I and/or IGF-II protein from the sample to generate IGF-I and/or IGF-II protein ions, and determining the amount of IGF-I and/or IGF-II protein ions with high resolution/high accuracy mass spectrometry.

Abstract: A method for automatically quantifying an analyte in a measurement sample includes providing a 1D-NMR spectrum and a 2D-NMR spectrum, providing at least one information item in relation to at least one analyte to be quantified, establishing a chemical shift of the NMR signal of the analyte to be quantified from the measured 2D-NMR spectrum using the at least one information item provided, establishing expected peak positions of the NMR signal of the analyte to be quantified, establishing measured peak positions from the measured 1D-NMR spectrum, and establishing disturbance signal peak positions using the expected peak positions and the actual peak positions. The method further includes modelling the 1D-NMR spectrum using the established disturbance signal peak positions using the established chemical shift and using the at least one information item provided, integrating the modelled 1D-NMR spectrum, and quantifying the analyte by internal or external referencing.

Abstract: A device for providing analyte to an analyzer is described. In some examples, the device comprises a substrate comprising a plurality of wells formed therein at predetermined locations. Each of the wells can be capable of containing an analyte without mixing with analytes in other of the wells. Each of the wells can also have a well exit to allow analyte to exit therefrom. A channel can be in flow communication with at least one of the well exits, and can guide analyte ions exiting therefrom to the mass analyzer. The wells may be filled prior to use in association with the mass analyzer. The substrate may be used as part of a fraction collector if desired.

Abstract: The invention generally relates to systems and methods for on-line reaction monitoring. In certain embodiments, the invention provides systems that include a reaction vessel having an outlet, a quantitation unit coupled to the outlet and configured to introduce internal standard and solvent into reaction solution flowed from the reaction vessel, one or more ion generating devices that receive flow from the quantitation unit, and a mass spectrometer. In certain embodiments, the invention provides systems for multiple reaction monitoring that include a plurality of reaction vessels, a plurality of ion generating devices, a plurality of channels, each channel coupling a reaction vessel to an ion generating device, an actuator coupled to the plurality of ion generating devices to thereby allow movement of the plurality of ion generating devices, and a mass spectrometer.

Abstract: A method identifies the molecular structure of each component in a multicomponent mixture. The method includes (1) subjecting the multicomponent mixture to mass spectrometry to identify the formula of a molecule attributed to each obtained peak, and to identify abundance of the molecule; (2) subjecting the multicomponent mixture to collision induced dissociation; (3) performing mass spectrometry on each fragment ion generated via the collision induced dissociation in (2) to identify the core structure forming each fragment ion and abundance thereof; (4) dividing the molecules attributed to each peak in (1) into “classes” based on “a type and number of heteroatoms, and a DBE value”, and on all the molecules belonging to each “class”, estimating the existence state and abundance thereof; and (5) determining the core structure forming each molecule, for which the existence state is estimated in (4), and determining and assigning a side chain and a cross-link thereto.

Abstract: Various embodiments are described herein for a system and a method for obtaining samples of tissue for analysis by mass spectrometry. A region of interest can be identified in tissue using image data from a first imaging modality that is other than mass spectrometry. At least one tissue sample can be acquired using a tissue sampler from a sampling location related to the region of interest. Mass spectrum data can be generated for the acquired tissue samples using a mass spectrometer. In some embodiments, polarimetry may be used on a tissue slice, mass spectrometry may be performed on the same tissue slice and then H&E imaging may be performed on the same tissue slice.

Abstract: Methods are provided for synthesizing mixtures of lipids that are representative of the structural diversity of the lipids present in samples of interest. The complex mixtures of lipids produced according to the methods of the present disclosure can be used as internal standards for detecting and quantifying the lipids in samples of interest. Kits including the internal standards and instructions for their use in the detection and quantification of lipids in samples of interest are also provided.

Abstract: There are provided methods for diagnosing coronary heart disease in a subject in need thereof comprising administering an admixture comprising CO2 to a subject to reach a predetermined PaCO2 in the subject to induce hyperemia, monitoring vascular reactivity in the subject and diagnosing the presence or absence of coronary heart disease in the subject, wherein decreased vascular reactivity in the subject compared to a control subject is indicative of coronary heart disease. There are also provided methods for increasing sensitivity and specificity of BOLD MRI.

Abstract: The invention relates to the detection of vitamin D metabolites. In a particular aspect, the invention relates to methods for detecting derivatized vitamin D metabolites by mass spectrometry.

Abstract: Provided is a mass spectrometric data analyzing method for deducing the structure of an unknown substance from data obtained by an MSn analysis, in which a structural candidate having a high degree of freedom for covering a structural change of the known substance can be created. In the mass spectrometric data analyzing method according to the present invention, a candidate of the partial structure of a known substance which is structurally similar to an unknown substance as the target of deduction is created by eliminating a part of the structure of the known substance (Step S1). Previously given candidates of known additional structural parts are individually added to each candidate of the partial structure of the known substance, thus forming various combinations (Step S5). All the structural formulae that can be derived from each combination are created as the structural candidates of the unknown substance (Step S6).

Abstract: In a related-art technology, training images in accordance with the number of classifications need to be prepared to perform training process. For this reason, in a case where a model is caused to output how much effect of a drug is expressed, a training image needs to be prepared for each expression degree, and it is troublesome to create the model.

Abstract: The invention relates to the detection of fatty acids. In a particular aspect, the invention relates to methods for detecting very long chain fatty acids and branched chain fatty acids by mass spectrometry.

Abstract: A method comprises correlating—in a system which comprises a non-aqueous phase comprising a hydrocarbon fluid, and an aqueous phase—partitioning levels of a basic contaminant and/or an acid of interest into the aqueous phase with the pH of the aqueous phase. The partitioning levels of the basic contaminant and the acid of interest, as well as the pH of the aqueous phase, are obtained under conditions which are representative of those used in a partitioning process in which a basic contaminant is removed from a hydrocarbon fluid. The correlations may be used in a method for selecting an acidic environment for use in a partitioning process, for estimating corrosion risk downstream of a partitioning process, or for controlling a partitioning process.

Abstract: Methods are described for quantifying an amount of natural rubber in a plant from a sample of the plant by obtaining a NMR spectrum and analyzing the signal peaks for the natural rubber in the plant sample and a standard component tested in combination with the plant sample. The NMR testing is conducted on a liquid state sample of a solution containing dissolved plant sample and standard component. A pre-determined and known amount of standard component is present in the liquid state sample and provides a reference for calculating an estimated amount of natural rubber in the plant sample. The estimated amount of natural rubber in the sample can be used to quantify the amount of extractable rubber in the sampled plant.

Abstract: Wavelength spectrums of peaks detected on a chromatogram based on observation data to be processed are extracted to create a spectrum set {Sn?} in which the intensity values of the spectrums are normalized (S10, S11). One wavelength spectrum is selected from the set, and a vector of the wavelength spectrum at each point in time of measurement based on the observation data is projected so as to be perpendicular to the vector of the selected spectrum (S12 to S14). The vectors of the wavelength spectrums in the set {Sn? } are also similarly projected (S15). Consequently, the selected spectrum is erased from the set {Sn?}. The processes from S12 to S16 are repeated until the set {Sn? } does not include a spectrum, and the obtained signals are added (S17). The signal resulting from the addition is a signal indicating the waveform shape of an unknown baseline.

Abstract: In the method of preparing a sample for analysis, a reaction is performed that produces different modified product depending on the sialic acid linkage type when a sialic acid is bound to a sugar chain of an analyte. In this reaction, an analyte containing a sugar chain, an amine containing two or more carbon atoms, and a dehydration-condensation agent are used. The sialic acid linkage type can be identified by analyzing the resulting sample with mass spectrometry etc. This method is applicable not only to free sugar chains but also to glycopeptides and glycoproteins.

Abstract: Disclosed is an apparatus for and a method of mass analysis, the apparatus and the method being capable of improving a detection accuracy of a target substance including impurities, without increasing a size of the apparatus, and shortening measuring time. The apparatus analyzing a sample containing a target substance and one or more interfering substances, which have a peak of a mass spectrum overlapping that of the target substance includes: a peak correction unit calculating an intensity of net peak D of the mass spectrum of the target substance by subtracting a total sum of estimated intensities of the peak B, which are calculated every predetermined time interval according to the intensity of the peak A and a nonlinear relation F between the peak A and the peak B, from an intensity of peak C of a mass spectrum of the target substance of the sample.

Abstract: A mass spectrometer includes an ion source configured to generate reagent ions; a drift tube configured to cause sample molecules to react with the reagent ions to generate sample ions, the drift tube comprising two sets of electrodes which are identical in structure and symmetrically distributed in a direction perpendicular to a direction of ion drift, each set of electrodes comprising a plurality of curved cell electrodes which are distributed in a same plane and arranged in the direction of ion drift so that the sample ions are generated and drifted within a region between the two sets of electrodes and focused in the direction perpendicular to the direction of ion drift; a power supply device configured to apply, to each of the cell electrodes, a DC voltage changing in the direction of ion drift; and, a mass analyzer configured to perform mass analysis for the sample ions.

Abstract: A system for sampling a sample material includes a probe which can have an outer probe housing with an open end. A liquid supply conduit within the housing has an outlet positioned to deliver liquid to the open end of the housing. The liquid supply conduit can be connectable to a liquid supply for delivering liquid at a first volumetric flow rate to the open end of the housing. A liquid exhaust conduit within the housing is provided for removing liquid from the open end of the housing. A liquid exhaust system can be provided for removing liquid from the liquid exhaust conduit at a second volumetric flow rate. A droplet dispenser can dispense drops of a sample or a sample-containing solvent into the open end of the housing. A sensor and a processor can be provided to monitor and maintain a liquid dome present at the open end.

Abstract: A data processing apparatus that processes data including a plurality of spectra includes a group setting unit, an extracted data generation unit, and a base vector obtaining unit. The group setting unit classifies the plurality of spectra into a plurality of groups. The extracted data generation unit selects at least one spectrum from each of the groups set by the group setting unit and generates extracted data including the selected spectra. The base vector obtaining unit obtains, from the extracted data generated by the extracted data generation unit, base vectors for attributing the spectra to corresponding components.

Abstract: Methods for identifying fungal species by analysis of fungal membrane lipids, such as glycerophospholipids, sphingolipids and sterols, using mass spectrometry ionization patterns are disclosed.

Abstract: Provided is a time-of-flight mass spectrometer including: an ionization part receiving electron beams to thereby emit ions; a cold electron supply part injecting the electron beams to the ionization part; an ion detection part detecting the ions emitted from the ionization part; and an ion separation part connecting the ionization part and the ion detection part, wherein the cold electron supply part includes a microchannel plate receiving ultraviolet rays to thereby emit the electron beams, the ions emitted from the ionization part pass through the ion separation part to thereby reach the ion detection part, and the ion separation part has a straight tube shape.

Abstract: A method of screening solvents for the solubilization of petroleum hydrocarbons is disclosed. The method includes dissolving petroleum hydrocarbons in a selected solvent to form a first solution, adding an ionic liquid to the first solution and blending to form a second solution and measuring absorbance of the second solution using spectroscopic techniques. The solubilization of petroleum hydrocarbons in the solvent is then determined based on the difference between the measured absorbance of the first and second solution. A system for screening solvents for the solubilization of petroleum hydrocarbons is also disclosed. The system can be used in removal of wax deposition in refinery process equipment, process flow lines, during piping operations, upgradation of wax, prevention of clogging of pipelines, processing of sludge or for removing sludge from petroleum tank installations and enhancing the crude oil flow.

Abstract: The present invention relates to recombinant proteins/peptides from plant and animal materials, compositions comprising the proteins/peptides and methods for making them.

Abstract: The present specification discloses methods for determining the presence one or more analytes in a test sample, materials useful to perform the disclosed methods, and kits comprising reagents useful to practice the disclosed methods.

Abstract: In a method for determining a pulse sequence composed of multiple consecutive pulse sequence segments and multiple pre-pulses, the number of consecutive pulse sequence segments between two pre-pulses is determined on the basis of a randomizing algorithm. A pulse sequence determining device determines a pulse sequence for a magnetic resonance installation, device having an input interface for entering control protocol parameter values, a pulse sequence determining unit for determining the pulse sequence on the basis of the control protocol that has been entered, and a pre-pulse arrangement unit, which establishes the position of the pre-pulses between the pulse sequence segments in a randomly distributed manner.

Abstract: This invention relates to a method of analyzing polyolefin branches and a system using the same, the method including: a) obtaining a spectrum for a sample including polyolefin having a plurality of branches using a nuclear magnetic resonance (NMR) spectrometer and a pulse program, wherein peaks of the branches are separated from each other in the spectrum; and b) calculating the proportion of each of the branches using the separated peaks.

Abstract: The invention discloses a method to generate and analyze NMR chemical shift based binary fingerprints for virtual high throughput screening in drug discovery. Further, the invention provides a method to analyze NMR chemical shifts based binary fingerprints that has implications for encoding several properties of a molecule besides the basic framework or scaffold and determine its propensity towards a particular bioactivity class.

Abstract: Methods are described for measuring the amount of one or more of vitamin A, ?-tocopherol, and the combination of ?-tocopherol and ?-tocopherol in a sample. More specifically, mass spectrometric methods are described for detecting and quantifying one or more of vitamin A, ?-tocopherol, and the combination of ?-tocopherol and ?-tocopherol in a sample.

Abstract: Disclosed herein is a personalized method for monitoring a condition or disorder associated with antibody production in a subject. The method can involve treating a biological sample comprising immunoglobulin from the subject to enzymatically cleave a target immunoglobulin associated with the PCD into one or more variable domain peptide fragments of the target immunoglobulin, and then measuring the one or more variable domain peptide fragments in the sample by quantitative mass spectrometry to quantify the amount of the target immunoglobulin in the sample.

Abstract: The present disclosure illustrates new synthetic ALK-specific biosensors used to measure the activity or ALK, and methods of using the synthetic ALK-specific biosensors in assays, including high throughput assays.

Abstract: A method for analyzing a sample includes trapping a first ion packet in a first segment of a multi-segment reaction cell; trapping a second ion packet in a second segment of the multi-segment reaction cell; and trapping a third ion packet in a third segment of the multi-segment reaction cell. At least one of the first, second, and third ion packets includes precursor ions, and at least another one of the first, second, and third ion packets includes reagent ions. The method further includes mixing the first, second, and third ion packets within the reaction cell to cause a reaction between the precursor ions and the reagent ions to form product ions.

Abstract: The invention generally relates to systems for analyzing a sample and methods of use thereof. In certain aspects, the invention provides systems that include an ionization probe and a mass analyzer. The probe includes a hollow body that has a distal tip. The probe also includes a substrate that is at least partially disposed within the body and positioned prior to the distal tip so that sample extracted from the substrate flows into the body prior to exiting the distal tip. The probe also includes an electrode that operably interacts with sample extracted from the substrate.

Abstract: Quantitation of analytes, including but not limited to peptides, polypeptides, and proteins, in mass spectrometry using a labeled peptide coupled to a reporter, and a universal reporter.

Abstract: Based on the m/z of a precursor ion used in an MS2 analysis of a test sugar chain, a plurality of sugar-chain structure candidates are extracted from a sugar-chain database in which various sugar-chain structures are related to m/z (S2). Product ions that can be generated by cutting one sugar-chain bond are calculated for each sugar-chain structure candidate (S3). For each combination of two sugar-chain structure candidates, the product ions of one candidate are compared with those of the other to extract characteristic product ions for each sugar-chain structure candidate, and their m/z values are calculated (S4). Whether or not an MS2 spectrum of the test sugar chain has a peak located at m/z of any of the characteristic product ions is determined, and based on the determination result, the sugar-chain structure candidates are narrowed down (S5) and the obtained result is shown on a display unit (S6).

Abstract: The present invention concerns devices and methods for controlling actin filament growth and organization with micropatterned nucleation sites, and their uses for studying actin network formation, for screening of drugs or for preparing complex structures.

Abstract: The invention relates to particular ubiquitination epitopes, antibodies that specifically recognize and bind to ubiquitinated proteins and peptides (particularly after the ubiquitin is removed by proteolytic cleavage) and to methods of using these epitopes and antibodies.

Abstract: In a breast imaging method, magnetic resonance data are acquired of one or both breasts of a subject (16) using a breast coil (20, 20?) coupled with said one or both breasts. The acquiring employs at least four independent channels (41, 42, 43, 44, 45, 46; 61, 62, 63, 64, 65, 66) per breast. The acquired magnetic resonance data are processed to generate at least one of (i) an image, (ii) a spectrum, and (iii) elasticity data. The at least four independent channels per breast are suitably embodied as a dual breast coil (20) including left breast conductors (31, 32, 33, 34, 35, 36) defining at least four independent left breast acquisition channels (41, 42, 43, 44, 45, 46) and right breast conductors (51, 52, 53, 54, 55, 56) defining at least four independent right breast acquisition channels (61, 62, 63, 64, 65, 66).

Abstract: A method of mass spectrometry or ion mobility spectrometry is disclosed in which analyte ions of a desired charge state are isolated. The method comprises: separating analytes according to their electrophoretic mobility; ionizing the analytes; and mass filtering the resulting analyte ions, wherein the mass to charge ratios of the ions transmitted by a mass filter are varied as a function of the electrophoretic mobility and according to a predetermined relationship such that substantially only ions having said desired charge state are transmitted by the mass filter.

Abstract: According to a measuring method or a control method of life activity, a life object is illuminated with an electromagnetic wave including a wavelength in a designated waveband, and a characteristic in a local area of the life object is detected, or a life activity thereof is controlled. This “local area” is an area constituted by one or more cells. The “designated waveband” is defined based on any one of the following phenomena: [1] transition energy between a ground state of a vibration mode newly occurring between atoms in a constituent molecule of a cell membrane and a plurality of excited states; [2] transition energy between vibration modes occurring between specific atoms in a molecule corresponding to the activity of the life object or the change thereof; and [3] a specific chemical shift value in Nuclear Magnetic Resonance.

Abstract: Described herein are mass spectrometry systems and methods which improve the accuracy of isobaric tag-based quantification by alleviating the pervasive problem of precursor interference and co-isolation of impurities through gas-phase purification. During the gas-phase purification, the mass-to-charge ratios of precursor ions within at least a selected range are selectively changed allowing ions having similar unmodified mass-to-charge ratios to be separated before further isolation, fragmentation or analysis.

Abstract: A method and system for predicting in advance of treatment whether a cancer patient is likely, or not likely, to obtain benefit from administration of a yeast-based immune response generating therapy, which may be yeast-based immunotherapy for mutated Ras-based cancer, alone or in combination with another anti-cancer therapy. The method uses mass spectrometry of a blood-derived patient sample and a computer configured as a classifier using a training set of class-labeled spectra from other cancer patients that either benefitted or did not benefit from an immune response generating therapy alone or in combination with another anti-cancer therapy.

Abstract: The invention relates to the detection of vitamin D metabolites. In a particular aspect, the invention relates to methods for detecting derivatized vitamin D metabolites by mass spectrometry.

Abstract: A method of analyzing a biological sample, for example serum or other blood-based samples, using a MALDI-TOF mass spectrometer instrument is described. The method includes the steps of applying the sample to a sample spot on a MALDI-TOF sample plate and directing more than 20,000 laser shots to the sample at the sample spot and collecting mass-spectral data from the instrument. In some embodiments at least 100,000 laser shots and even 500,000 shots are directed onto the sample. It has been discovered that this approach, referred to as “deep-MALDI”, leads to a reduction in the noise level in the mass spectra and that a significant amount of additional spectral information can be obtained from the sample. Moreover, peaks visible at lower number of shots become better defined and allow for more reliable comparisons between samples.