Abstract: To acquire a mass spectrum for a wide mass range, a normal analysis execution controlling unit controls components to repeatedly perform measurement while changing setting m/z by a predetermined m/z at a time, and a mass spectrum summarizing processing unit summarizes data pieces each obtained by each time of measurement to generate the mass spectrum. Radio-frequency voltage applied to an ion guide and the like is changed based on the setting m/z. The radio-frequency voltage for the setting m/z is determined using a table in which a relationship between a position on an axis between upper and lower limits of the mass range and the radio-frequency voltage is substantially the same regardless of the mass range.

Abstract: To acquire a mass spectrum for a wide mass range, a normal analysis execution controlling unit controls components to repeatedly perform measurement while changing setting m/z by a predetermined m/z at a time, and a mass spectrum summarizing processing unit summarizes data pieces each obtained by each time of measurement to generate the mass spectrum. Radio-frequency voltage applied to an ion guide and the like is changed based on the setting m/z. The radio-frequency voltage for the setting m/z is determined using a table in which a relationship between a position on an axis between upper and lower limits of the mass range and the radio-frequency voltage is substantially the same regardless of the mass range.

Abstract: For every acquisition of a set of mass spectrum data, a mass calibrator (determines the amount of mass discrepancy using the appearance position of a peak originating from an internal standard substance having a known m/z value, and performs a process for correcting the mass discrepancy. A mass calibration information collector (collects the amount of mass discrepancy or mass correction quantity for each set of mass spectrum data. After the completion of the measurement, a three-dimensional display information creator creates a three-dimensional graph showing the large number of collected mass correction quantities plotted in a three-dimensional space in which the retention time in a primary column and the retention time in a secondary column in a comprehensive two-dimensional LC unit are represented by two mutually orthogonal axes while the mass correction quantity is represented by the axis orthogonal to those two axes.

Abstract: For a sample containing a target component, a product-ion scan measurement in which the m/z value of a known ion originating from the compound is designated as a precursor ion is performed in a measurement unit (1) to acquire profile spectrum data. A peak detector (22) in a data processing unit (2A) detects peaks on the profile spectrum. For each detected peak, a product-ion m/z-value acquirer (23) acquires an m/z value corresponding to the maximum intensity as the m/z value of a product ion. A pseudo MRM measurement data extractor (24) adopts the m/z value of the precursor ion and that of the product ion as an MRM transition, extracts the maximum intensity of the peak originating from the product ion as the signal intensity value on that MRM transition, and stores these data as pseudo MRM measurement data in a memory section (25).

Abstract: Nonuse-indication information can be set for each peak on a mass spectrum collected in a compound database, as attribute information, the nonuse-indication information allowing the selection of whether to be used in a database search. For example, nonuse-indication information is set in advance to a noise peak mixed in actual measurement, an impurity-originated peak, and the like. In identifying a compound, when nonuse-indication information is read from the database for a database search together with a mass spectrum, an unnecessary information deleting section transmits a mass spectrum from which a peak set with the nonuse-indication information is deleted, to a compound candidate extracting section and a scoring section. Therefore, a peak set with the nonuse-indication information is ignored in, for example, calculating the score of a compound candidate, which allows a score with a high accuracy to be calculated, resulting in an improved identification accuracy.

Abstract: For a sample containing a target component, a product-ion scan measurement in which the m/z value of a known ion originating from the compound is designated as a precursor ion is performed in a measurement unit (1) to acquire profile spectrum data. A peak detector (22) in a data processing unit (2A) detects peaks on the profile spectrum. For each detected peak, a product-ion m/z-value acquirer (23) acquires an m/z value corresponding to the maximum intensity as the m/z value of a product ion. A pseudo MRM measurement data extractor (24) adopts the m/z value of the precursor ion and that of the product ion as an MRM transition, extracts the maximum intensity of the peak originating from the product ion as the signal intensity value on that MRM transition, and stores these data as pseudo MRM measurement data in a memory section (25).

Abstract: A mass spectrometry data processing apparatus having a function of displaying a plurality of MSn spectra in an arranged manner is allowed to display these MSn spectra in a state where a user can easily grasp presence or absence of a common neutral loss. A mass spectrometry data processing apparatus 20 that displays, on a display screen, an MSn spectrum resulting from mass spectrometric analysis of n?1 stage dissociation, where n is integer of two or more, of an ion, includes: a precursor ion identifying section 32 configured to identify, for each of a plurality of MSn spectra, a mass-to-charge ratios m/z of a precursor ion from which the MSn spectra are obtained; and a spectrum aligning section 33 configure to display the MSn spectra on the display screen in a vertically arranged manner such that positions of the mass-to-charge ratios m/z of the respective precursor ions are located at a same horizontal position of the display screen.

Abstract: When, in performing MS/MS analysis on a multivalent ion originated from a target component, an analyzing operator inputs at least two values of a mass value mLoss of an eliminated fragment, a valence zLoss of the eliminated fragment, a valence zPrec of a precursor ion and a valence zProd of a product ion by an inputting unit, a valence calculating unit calculates an uninput valence zPrec or zProd based on the relation, zPrec=zProd+zLoss. Upon the start of the MS/MS analysis, a precursor ion m/z setting unit sets m/z=MPrec of an ion that passes through a front-stage quadrupole mass filter , and a passed product ion m/z calculating unit calculates m/z=MProd of the product ion that passes through a rear-stage quadrupole mass filter by applying MPrec, mLoss, zPrec and zProd above to the relational expression, MProd=(MPrec×zPrec?mLoss)/zProd.

Abstract: For every acquisition of a set of mass spectrum data, a mass calibrator (determines the amount of mass discrepancy using the appearance position of a peak originating from an internal standard substance having a known m/z value, and performs a process for correcting the mass discrepancy. A mass calibration information collector (collects the amount of mass discrepancy or mass correction quantity for each set of mass spectrum data. After the completion of the measurement, a three-dimensional display information creator creates a three-dimensional graph showing the large number of collected mass correction quantities plotted in a three-dimensional space in which the retention time in a primary column and the retention time in a secondary column in a comprehensive two-dimensional LC unit are represented by two mutually orthogonal axes while the mass correction quantity is represented by the axis orthogonal to those two axes.

Abstract: When, in performing MS/MS analysis on a multivalent ion originated from a target component, an analyzing operator inputs at least two values of a mass value mLoss of an eliminated fragment, a valence zLoss of the eliminated fragment, a valence zPrec of a precursor ion and a valence zProd of a product ion by an inputting unit, a valence calculating unit calculates an uninput valence zPrec or zProd based on the relation, zPrec=zProd+zLoss. Upon the start of the MS/MS analysis, a precursor ion m/z setting unit sets m/z=MPrec of an ion that passes through a front-stage quadrupole mass filter , and a passed product ion m/z calculating unit calculates m/z=MProd of the product ion that passes through a rear-stage quadrupole mass filter by applying MPrec, mLoss, zPrec and zProd above to the relational expression, MProd=(MPrec×zPrec?mLoss)/zProd.

Abstract: Nonuse-indication information can be set for each peak on a mass spectrum collected in a compound database, as attribute information, the nonuse-indication information allowing the selection of whether to be used in a database search. For example, nonuse-indication information is set in advance to a noise peak mixed in actual measurement, an impurity-originated peak, and the like. In identifying a compound, when nonuse-indication information is read from the database for a database search together with a mass spectrum, an unnecessary information deleting section transmits a mass spectrum from which a peak set with the nonuse-indication information is deleted, to a compound candidate extracting section and a scoring section. Therefore, a peak set with the nonuse-indication information is ignored in, for example, calculating the score of a compound candidate, which allows a score with a high accuracy to be calculated, resulting in an improved identification accuracy.

Abstract: A mass spectrometry data processing apparatus having a function of displaying a plurality of MSn spectra in an arranged manner is allowed to display these MSn spectra in a state where a user can easily grasp presence or absence of a common neutral loss. A mass spectrometry data processing apparatus 20 that displays, on a display screen, an MSn spectrum resulting from mass spectrometric analysis of n?1 stage dissociation, where n is integer of two or more, of an ion, includes: a precursor ion identifying section 32 configured to identify, for each of a plurality of MSn spectra, a mass-to-charge ratios m/z of a precursor ion from which the MSn spectra are obtained; and a spectrum aligning section 33 configure to display the MSn spectra on the display screen in a vertically arranged manner such that positions of the mass-to-charge ratios m/z of the respective precursor ions are located at a same horizontal position of the display screen.

Abstract: The present invention aims at providing a method and apparatus for analyzing a mass spectrum on which multivalent ion peaks originating from a target compound appear, and calculating the mass of the target compound. First, each peak on the mass spectrum is analyzed to detect isotopic clusters, and the valence and the representative point (m/z value) of each isotopic cluster are obtained (S1 through S3). Since the range of the m/z value of the component which is added to or desorbed from the compound is limited, by using this factor, the isotopic clusters originating from the same compound are deduced. By combining the deduced isotopic clusters, the candidates for the m/z value of the added/desorbed component are deduced (S5).

Abstract: In a mass analysis data analyzing apparatus, centroid data is used as mass spectrum data to be analyzed. First, peaks on the centroid data are specified in order of intensity as a standard peak for identifying an isotopic cluster. The isotopic cluster is detected by comparing an emerging pattern of peaks near the standard peak and an emerging pattern of peaks of an expected isotopic cluster in the case where each valence is assumed. The valence of the determined isotopic cluster is set as the valence of the peaks belonging to the isotopic cluster, and the peak at the forefront of cluster is selected as a monoisotopic peak. With such a mass analysis data analyzing apparatus, it is possible to determine the valence of each peak and identify the monoisotopic peak in a mass spectrum.

Abstract: Intensity data of the signals produced by an ion detector are sequentially stored in a data processor, with each piece of intensity data being associated with time t required for each of the various ions ejected from an ion trap to fly through a time-of-flight space and reach the ion detector. The data obtained within a time range T2 corresponding to a measurement mass range are extracted as profile data. The data obtained within either a time range T1 before the arrival of an ion having the smallest m/z value or a time range T3 after the arrival of an ion having the largest m/z value are extracted as noise component data. Various kinds of noise information such as the noise level or standard deviation are calculated from the noise component data. Based on this noise information, a noise component is removed from the profile data. For every mass scan cycle, the noise component data and profile data are almost simultaneously obtained.

Abstract: The present invention aims at providing a method and apparatus for analyzing a mass spectrum on which multivalent ion peaks originating from a target compound appear, and calculating the mass of the target compound. First, each peak on the mass spectrum is analyzed to detect isotopic clusters, and the valence and the representative point (m/z value) of each isotopic cluster are obtained (S1 through S3). Since the range of the m/z value of the component which is added to or desorbed from the compound is limited, by using this factor, the isotopic clusters originating from the same compound are deduced. By combining the deduced isotopic clusters, the candidates for the m/z value of the added/desorbed component are deduced (S5).

Abstract: The analyst previously enters the mass of a fragment that desorbs in the first dissociation with other analysis conditions, as the precursor ion selection reference for the second dissociation through the input unit 25. When the automatic analysis is started, the controller unit 21 sequentially performs the MS1 analysis, MS2 analysis and MS3 analysis. In the course of these analyses, the data processing unit 23 determines the valence of each ion species corresponding to the peaks appearing in the mass spectrum obtained by the MS1 analysis. In addition, after the MS2 analysis, the data processing unit 23 searches for the ion species in conformity with the selection reference in consideration of the determined valence, among the ion species corresponding to the peaks appearing in the mass spectrum by the MS2 analysis. The selected ion is determined as the precursor ion for the second dissociation in the MS3 analysis.

Abstract: In a mass analysis data analyzing apparatus, centroid data is used as mass spectrum data to be analyzed. First, peaks on the centroid data are specified in order of intensity as a standard peak for identifying an isotopic cluster. The isotopic cluster is detected by comparing an emerging pattern of peaks near the standard peak and an emerging pattern of peaks of an expected isotopic cluster in the case where each valence is assumed. The valence of the determined isotopic cluster is set as the valence of the peaks belonging to the isotopic cluster, and the peak at the forefront of cluster is selected as a monoisotopic peak. With such a mass analysis data analyzing apparatus, it is possible to determine the valence of each peak and identify the monoisotopic peak in a mass spectrum.

Abstract: Intensity data of the signals produced by an ion detector are sequentially stored in a data processor, with each piece of intensity data being associated with time t required for each of the various ions ejected from an ion trap to fly through a time-of-flight space and reach the ion detector. The data obtained within a time range T2 corresponding to a measurement mass range are extracted as profile data. The data obtained within either a time range T1 before the arrival of an ion having the smallest m/z value or a time range T3 after the arrival of an ion having the largest m/z value are extracted as noise component data. Various kinds of noise information such as the noise level or standard deviation are calculated from the noise component data. Based on this noise information, a noise component is removed from the profile data. For every mass scan cycle, the noise component data and profile data are almost simultaneously obtained.

Abstract: The analyst previously enters the mass of a fragment that desorbs in the first dissociation with other analysis conditions, as the precursor ion selection reference for the second dissociation through the input unit 25. When the automatic analysis is started, the controller unit 21 sequentially performs the MS1 analysis, MS2 analysis and MS3 analysis. In the course of these analyses, the data processing unit 23 determines the valence of each ion species corresponding to the peaks appearing in the mass spectrum obtained by the MS1 analysis. In addition, after the MS2 analysis, the data processing unit 23 searches for the ion species in conformity with the selection reference in consideration of the determined valence, among the ion species corresponding to the peaks appearing in the mass spectrum by the MS2 analysis. The selected ion is determined as the precursor ion for the second dissociation in the MS3 analysis.