公开(公告)号：US20200232955A1

公开(公告)日：2020-07-23

申请号：US16742263

申请日：2020-01-14

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: G01N30/72 ,  H01J49/04

Abstract: A first mass spectrum including a fragment ion peak is generated under application of a first ionization method. A second mass spectrum including a molecular ion peak is generated under application of a second ionization method. These mass spectra are synthesized to generate a synthesized mass spectrum. On the synthesized mass spectrum, difference information, such as a mass difference and difference composition, is calculated between the molecular ion peak and the fragment ion peak.

公开(公告)号：US20240418685A1

公开(公告)日：2024-12-19

申请号：US18740935

申请日：2024-06-12

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: G01N30/72 ,  G01N30/86

Abstract: A retention index is calculated based on a detection time (more specifically, retention time) of a compound. A molecular weight range and a number-of-carbon-atoms range are specified based on the retention index. A search range is determined by the molecular weight range. A molecular peak searcher searches for a molecular peak in the search range which is set on a mass spectrum of the compound. A composition estimator estimates a composition of the compound based on an accurate mass specified from the molecular peak. In this process, the number-of-carbon-atoms range is taken into consideration.

公开(公告)号：US11513105B2

公开(公告)日：2022-11-29

申请号：US16894127

申请日：2020-06-05

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: G01N30/72 ,  H01J49/00

Abstract: A composition of a focused portion corresponding to a portion of a molecular ion is estimated as a partial composition based on a mass of the focused portion. An initial composition search range is modified based on the partial composition. A composition of the molecular ion is estimated as an overall composition based on a mass of the molecular ion under a modified composition search range. A way of modifying the composition search range may include a method for modifying a lower limit to a range of the number of atoms and a method for adding a new range of the number of atoms associated with a new chemical element.

公开(公告)号：US20240321409A1

公开(公告)日：2024-09-26

申请号：US18609601

申请日：2024-03-19

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata ,  Kenji Nagatomo

IPC: G16C20/62 ,  G01N30/72 ,  G01N30/86 ,  H01J49/00 ,  H01J49/04

CPC classification number: G16C20/62 ,  G01N30/7206 ,  G01N30/8631 ,  H01J49/0036 ,  H01J49/0472

Abstract: A pyrolysis product library formed from a plurality of groups of predicted mass spectra corresponding to a plurality of resin candidates is created using a prediction model. An information processing unit generates a plurality of measured mass spectra corresponding to a plurality of compounds generated due to pyrolysis of a resin sample. Next, the information processing unit searches through the pyrolysis product library based on the plurality of measured mass spectra, to thereby judge one or a plurality of contained resins contained in the resin sample.

公开(公告)号：US20230274923A1

公开(公告)日：2023-08-31

申请号：US18113153

申请日：2023-02-23

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata ,  Kenji Nagatomo

IPC: H01J49/00 ,  G16C20/20

CPC classification number: H01J49/0036 ,  H01J49/009 ,  G16C20/20

Abstract: A partial structure estimation apparatus is configured to generate a first explanatory variable by performing composition estimation for each peak in a mass spectrum acquired from a sample, and to generate a second explanatory variable by performing composition estimation for each peak interval in the mass spectrum. The partial structure estimation apparatus is further configured to then estimate a partial structure as an objective variable based on the first explanatory variable and the second explanatory variable. In a partial structure estimation model generation apparatus, a partial structure estimation model is generated through machine learning using a training data set.

公开(公告)号：US11735405B2

公开(公告)日：2023-08-22

申请号：US17111709

申请日：2020-12-04

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: H01J49/00

CPC classification number: H01J49/0036 ,  H01J49/0031

Abstract: Each estimated composition candidate is evaluated based on a mass spectrum produced using soft ionization and a mass spectrum produced using hard ionization. In the evaluation, a comparison between two measured isotope patterns (primary pattern matching), and a comparison between the measured isotope pattern and a theoretical isotope pattern (secondary pattern matching) are applied stepwise.

公开(公告)号：US11506644B2

公开(公告)日：2022-11-22

申请号：US16742263

申请日：2020-01-14

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: H01J49/10 ,  G01N30/72 ,  H01J49/04 ,  H01J49/00

Abstract: A first mass spectrum including a fragment ion peak is generated under application of a first ionization method. A second mass spectrum including a molecular ion peak is generated under application of a second ionization method. These mass spectra are synthesized to generate a synthesized mass spectrum. On the synthesized mass spectrum, difference information, such as a mass difference and difference composition, is calculated between the molecular ion peak and the fragment ion peak.

公开(公告)号：US20220082537A1

公开(公告)日：2022-03-17

申请号：US17472791

申请日：2021-09-13

Applicant: JEOL Ltd.

Inventor： Ayumi Kubo ,  Masaaki Ubukata

IPC: G01N30/72 ,  G01N30/86 ,  H01J49/00

Abstract: An evaluation section identifies, in a list of candidate compounds, a group of candidate compounds having the degree of reverse similarity greater than or equal to a threshold s1. When all candidates in the group of candidate compounds have differences between the degrees of similarity that are greater than or equal to a threshold s2, the evaluation section judges that there is a composite state. The difference between the degrees of similarity is computed by subtracting the degree of forward similarity from the degree of reverse similarity. The similarity ratio may be used in place of the difference between the degrees of similarity.

公开(公告)号：US20190172695A1

公开(公告)日：2019-06-06

申请号：US16208714

申请日：2018-12-04

Applicant: JEOL Ltd.

Inventor： Kenji Nagatomo ,  Masaaki Ubukata ,  Ayumi Kubo

IPC: H01J49/00 ,  G01N30/72

CPC classification number: H01J49/0036 ,  G01N30/72

Abstract: There is provided a mass spectrometry data processor allowing for easy selection of a compositional formula for a sample component to be analyzed (analyte) even in general mass spectrometry applications. The mass spectrometry data processor is used to perform a qualitative analysis of the sample component based both on a first mass spectrum obtained by ionizing the sample component by a soft ionization method and on a second mass spectrum generated by cleavage of the sample component. The data processor includes: a molecular ion peak detector for detecting one molecular ion peak from the first mass spectrum; a fragment ion peak detector for detecting plural fragment ion peaks from the second mass spectrum; a composition estimator for obtaining estimated compositional formulas for the sample component from the molecular ion peak and obtaining estimated compositional formulas for fragments constituting the sample component from the fragment ion peaks; an assignment validity decision device for making decisions as to whether the estimated compositional formulas for the fragments can be assigned to the estimated compositional formulas for the sample component; and a degree of coincidence computing section for computing degrees of coincidence of the estimated compositional formulas for the fragments with the estimated compositional formulas for the analyte based on results of the decisions made by the assignment validity decision device.