A method of configuring a string of pulses for an encoded frequent pulsing (EFP) acquisition, comprising: (a) generating a string containing N pulses, each pulse occurring at a respective time tn, the string of length T, wherein in use the string of pulses is repeated to create a stream of pulses; (b) calculating the respective span intervals Δtn(k) between each pulse and every other pulse in the string, wherein k is the number of pulses in the span interval Δtn(k) (k being between 1 and N); (c) determining the degree of overlap D of the calculated span intervals Δtn by calculating the relative difference δΔt therebetween; (d) calculating the degree of uniformity S of the string of pulses; (e) calculating an objective function F=S−D for the string of pulses; (f) reconfiguring the string to alter the time tn of at least one pulse in the string; (g) calculating the objective function F′ for the reconfigured string and, if F′ is higher than F, adopting the reconfigured string.
A method of spectrometric analysis is disclosed that provides an expression for the probability that spectrometric data represents a sample that comprises a mixture of at least a first component and a second component in a particular proportion; obtains sample spectrometric data from a sample that may comprise a mixture of at least the first component and the second component; and uses the expression and the sample spectrometric data to determine information relating to a proportion in which at least the first component and/or the second component is present in the sample.
An application hub is provided for applications of an analytical services platform. The analytical services platform may receive data from analytical devices and provide services, such as filtering, processing and visualizing the data. The application hub may act as a landing site for users on client devices to launch applications for the analytical services platform. The application hub may provide a web page to the client devices over a network that provides a user interface listing applications for the analytical services platform. Users may launch the applications through the user interface, such as by selecting user interface elements for the applications. The user interface may identify what applications have been installed on a client device and what applications have not been installed. The user interface may also identify when an application needs to be upgraded. Since the application hub is intended to be a single landing site for al applications, a single login may be provided.
An application hub is provided for applications of an analytical services platform. The analytical services platform may receive data from analytical devices and provide services, such as filtering, processing and visualizing the data. The application hub may act as a landing site for users on client devices to launch applications for the analytical services platform. The application hub may provide a web page to the client devices over a network that provides a user interface listing applications for the analytical services platform. Users may launch the applications through the user interface, such as by selecting user interface elements for the applications. The user interface may identify what applications have been installed on a client device and what applications have not been installed. The user interface may also identify when an application needs to be upgraded. Since the application hub is intended to be a single landing site for al applications, a single login may be provided.
There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to perform targeted isotope clustering. A mass spectrum for a sample may be obtained from an analytical laboratory instrument, and a set of peaks within the mass spectrum may be identified. A list of fragments expected to be potentially present in the sample may be obtained, and a set of predicted peaks may be generated from the list. The spectrum may be searched for the predicted peaks to determine if any combination of the peaks present in the spectrum match the expected fragment patterns. Accordingly, isotope (charge) clusters may be built in a targeted way using a priori knowledge to target the matches. As a result, spectrum analysis can be done more quickly and efficiently than in conventional systems that use neutral or untargeted matching, and the matches can be made more accurately.
We provide a method of assessing an acquired mass spectrum, the method including the steps of: obtaining a model isotope pattern for a chemical compound of known elemental composition, providing mass spectrum data obtained from a mass spectrometer in analysis of the chemical compound, and performing location matching by comparing the mass spectrum data to the isotope pattern to match a reference location in the isotope pattern with respective corresponding candidate locations in the mass spectrum data, the location matching including: determining a likelihood function over the mass spectrum data, representing the likelihood that each location in the mass spectrum data correctly corresponds to the reference location of the isotope pattern, determining a set of candidate locations each corresponding to a local maxima in the determined likelihood function, and at each candidate location, determining an associated error bar based on the curvature of the likelihood function at that location.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to perform targeted isotope clustering. A mass spectrum for a sample may be obtained from an analytical laboratory instrument, and a set of peaks within the mass spectrum may be identified. A list of fragments expected to be potentially present in the sample may be obtained, and a set of predicted peaks may be generated from the list. The spectrum may be searched for the predicted peaks to determine if any combination of the peaks present in the spectrum match the expected fragment patterns. Accordingly, isotope (charge) clusters may be built in a targeted way using a priori knowledge to target the matches. As a result, spectrum analysis can be done more quickly and efficiently than in conventional systems that use neutral or untargeted matching, and the matches can be made more accurately.
Methods of calibrating a mass spectrometer include: experimentally determining the mass to charge ratios of a plurality of chemical compounds in a reference standard using a mass spectrometer configured to scan ions at a first scan speed; experimentally determining the mass to charge ratios of said plurality of chemical compounds in said reference standard using a mass spectrometer configured to scan ions at a second scan speed; generating sets of data corresponding to each chemical compound, each set of data comprising the experimentally determined mass to charge ratios and the first and second scan speeds; interpolating from the sets of data mass to charge ratio for each chemical compound at a scan speed different from the first and second scan speeds; and constructing a calibration curve using the mass to charge ratios interpolated from the sets of data.
The exemplary embodiments may obtain protein, gene sequence or nucleic acid sequences from data sources, process the sequences with a processor executing computer programming instructions to identify mutations and display information regarding the mutations to a user on a display device. For protein sequences, the exemplary embodiments may identify which subsequences in the sequences are well suited for observing as positions in the sequences where possible mutations may arise. Statistical techniques may be applied to variations in the subsequences to determine whether the variations are mutations or not. The displayed information regarding each mutation may include the nature of the mutation, the frequency of the mutation, the location of the user having the mutation, the date that the sample was obtained and other information of interest.
The exemplary embodiments may obtain protein, gene sequence or nucleic acid sequences from data sources, process the sequences with a processor executing computer programming instructions to identify mutations and display information regarding the mutations to a user on a display device. For protein sequences, the exemplary embodiments may identify which subsequences in the sequences are well suited for observing as positions in the sequences where possible mutations may arise. Statistical techniques may be applied to variations in the subsequences to determine whether the variations are mutations or not. The displayed information regarding each mutation may include the nature of the mutation, the frequency of the mutation, the location of the user having the mutation, the date that the sample was obtained and other information of interest.
Exemplary embodiments pertain to methods, mediums, and systems for using molecular properties of chemical compounds to quantify error or variation in collision cross-section predictions. For example, the CCS prediction may determine a location of charge on the compound, and the molecular properties (such as the length normalized residue value or Van der Waals volume of the compound) may be used to assign an error value to the prediction. These error values may be used to build a model of the chemical compound using the error or variance, where the compound is capable of exhibiting more than one value for the CCS value.
Exemplary embodiments pertain to methods, mediums, and systems for using molecular properties of chemical compounds to quantify error or variation in collision cross-section predictions. For example, the CCS prediction may determine a location of charge on the compound, and the molecular properties (such as the length normalized residue value or Van der Waals volume of the compound) may be used to assign an error value to the prediction. These error values may be used to build a model of the chemical compound using the error or variance, where the compound is capable of exhibiting more than one value for the CCS value.
G16C 20/30 - Prediction of properties of chemical compounds, compositions or mixtures
G16C 20/70 - Machine learning, data mining or chemometrics
G16B 15/00 - ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
15.
Display screen or portion thereof with graphical user interface
Various machine learning techniques can detect errors (e.g., leaking valves, column plugging) and other conditions (e.g., system readiness conditions like equilibration and priming) in LC devices. Examples of suitable AI/ML models include Bayesian hierarchical models, gradient boosted trees, and recurrent neural networks. Embodiments have shown expert-level identification of conditions based on a limited amount of signals data from the instrument (about 2 minutes' worth of data).
Various machine learning techniques can detect errors (e.g., leaking valves, column plugging) and other conditions (e.g., system readiness conditions like equilibration and priming) in LC devices. Examples of suitable AI/ML models include Bayesian hierarchical models, gradient boosted trees, and recurrent neural networks. Embodiments have shown expert-level identification of conditions based on a limited amount of signals data from the instrument (about 2 minutes' worth of data).
Exemplary embodiments provide computer -implemented methods, mediums, and apparatuses configured to import, create, and edit formulas for custom fields in an analytical chemistry system. The custom fields may be represented as a tree structure with nodes representing operators. When the custom field is defined, it may be incorporated into a workflow for the analytical chemistry system. Dependencies within the custom field may be identified and the custom field may be incorporated into the workflow at an appropriate workflow stage. The custom field may be scoped to define which elements of a data acquisition the custom field operates over. Various visualization options are described to allow the custom field to be displayed and/or edited in different ways.
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
G16B 45/00 - ICT specially adapted for bioinformatics-related data visualisation, e.g. displaying of maps or networks
20.
METHODS, MEDIUMS, AND SYSTEMS FOR PROVIDING A NOTIFICATIONS ARCHITECTURE
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses that provide an architecture for supporting event notifications in an analytical chemistry system. The notifications architecture allows notifications to be sent within and outside the analytical chemistry system. It supports notifications provided by disparate devices and applications of the analytical chemistry system and allows the notifications to be sent on a variety of different delivery channels in a unified and consistent way. The architecture is easily extensible to support new types of notifications and new delivery channels. The architecture supports stateful notifications, allowing the read/unread status of the notifications to be displayed. Furthermore, the architecture can leverage existing events to generate notifications, which allows events to serve multiple purposes in the analytical chemistry system and therefore reducing the amount of messages and processing that needs to be done in the system.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to import, create, and edit formulas for custom fields in an analytical chemistry system. The custom fields may be represented as a tree structure with nodes representing operators. When the custom field is defined, it may be incorporated into a workflow for the analytical chemistry system. Dependencies within the custom field may be identified and the custom field may be incorporated into the workflow at an appropriate workflow stage. The custom field may be scoped to define which elements of a data acquisition the custom field operates over. Various visualization options are described to allow the custom field to be displayed and/or edited in different ways.
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses that provide an architecture for supporting event notifications in an analytical chemistry system. The notifications architecture allows notifications to be sent within and outside the analytical chemistry system. It supports notifications provided by disparate devices and applications of the analytical chemistry system and allows the notifications to be sent on a variety of different delivery channels in a unified and consistent way. The architecture is easily extensible to support new types of notifications and new delivery channels. The architecture supports stateful notifications, allowing the read/unread status of the notifications to be displayed. Furthermore, the architecture can leverage existing events to generate notifications, which allows events to serve multiple purposes in the analytical chemistry system and therefore reducing the amount of messages and processing that needs to be done in the system.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to provide an interactive analytical method debugger for an analytical laboratory system. The analytical laboratory system may include a laboratory analytical device with a number of settings, parameters, etc. The laboratory analytical device may process a sample according to an analytical method that (among other things) defines a configuration for the device. The settings for the method may be organized into categories. The interactive debugger identifies problems with the method (e.g., incompatibilities, values out of range, etc.) and automatically allow the user to view the category of the method that is relevant to addressing the issue. Possible solutions may be proposed in the debugger interface, allowing the user to quickly identify and address the problem. Embodiments are particularly well-suited to situations where a method is ported from an old device to a new device.
G06F 11/07 - Responding to the occurrence of a fault, e.g. fault tolerance
G06F 11/32 - Monitoring with visual indication of the functioning of the machine
G06F 11/36 - Prevention of errors by analysis, debugging or testing of software
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to provide an interactive analytical method debugger for an analytical laboratory system. The analytical laboratory system may include a laboratory analytical device with a number of settings, parameters, etc. The laboratory analytical device may process a sample according to an analytical method that (among other things) defines a configuration for the device. The settings for the method may be organized into categories. The interactive debugger identifies problems with the method (e.g., incompatibilities, values out of range, etc.) and automatically allow the user to view the category of the method that is relevant to addressing the issue. Possible solutions may be proposed in the debugger interface, allowing the user to quickly identify and address the problem. Embodiments are particularly well-suited to situations where a method is ported from an old device to a new device.
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses configured to perform a secure log in and log out of an analytical chemistry system. In one embodiment, a kiosk associated with the analytical chemistry system may receive a request for access on behalf of a user. The analytical chemistry system may be associated with an audit record storing information about an analytical workflow for processing a sample. The user may obtain a security token by logging into a credentialing application. Upon successfully logging in the user's device may be provided with the security token, which may then be exchanged between the kiosk and a mobile device associated with the user. The security token may be validated, and the user may be permitted access to the analytical chemistry system. The audit record may be updated to include a login action that includes an identity of the user.
H04W 4/80 - Services using short range communication, e.g. near-field communication [NFC], radio-frequency identification [RFID] or low energy communication
26.
METHODS, MEDIUMS, AND SYSTEMS FOR MONITORING THE HEALTH OF AN ANALYTICAL CHEMISTRY SYSTEM
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses configured to monitor the health of analytical chemistry systems. A monitoring system may be highly coupled to laboratory analytical instruments that it monitors. It may receive data and/or trends in the data as that data is generated by the instrument. Consequently, it can be configured to recognize when that data or trend signals a problem that needs to be corrected. A kiosk of the monitoring system may be configured to be in direct communication with the analytical chemistry system and to execute an action from the issue resolution structure to make the adjustment. Because the monitoring system is part of the direct physical control of the instrument(s), it can fix problems very quickly.
G16H 40/40 - ICT specially adapted for the management or administration of healthcare resources or facilitiesICT specially adapted for the management or operation of medical equipment or devices for the management of medical equipment or devices, e.g. scheduling maintenance or upgrades
27.
METHODS, MEDIUMS, AND SYSTEMS FOR MONITORING THE HEALTH OF AN ANALYTICAL CHEMISTRY SYSTEM
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses configured to monitor the health of analytical chemistry systems. A monitoring system may be highly coupled to laboratory analytical instruments that it monitors. It may receive data and/or trends in the data as that data is generated by the instrument. Consequently, it can be configured to recognize when that data or trend signals a problem that needs to be corrected . A kiosk of the monitoring system may be configured to be in direct communication with the analytical chemistry system and to execute an action from the issue resolution structure to make the adjustment. Because the monitoring system is part of the direct physical control of the instrument(s), it can fix problems very quickly.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to upload data stored in a data storage ecosystem to a cloud-based storage service. A database in the data storage ecosystem may store results sets from an analytical chemistry system. The results sets may be stored in a first model structure implemented by a library structure. An uploader may incorporate the library structure and may include logic to use the library structure to transform the results sets from first model structure into a second model structure suitable for use in a relational data store in the cloud-based storage system. By implementing the library structure in the uploader, the uploader can be decoupled from the data storage ecosystem. This allows the uploader to function without some of the overhead used by the data ecosystem, provide faster data uploads, and to automatically generate derived information for the results sets.
nnn (k)nn (k)nnn of at least one pulse in the string; (g) calculating the objective function F' for the reconfigured string and, if F' is higher than F, adopting the reconfigured string.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to upload data stored in a data storage ecosystem to a cloud-based storage service. A database in the data storage ecosystem may store results sets from an analytical chemistry system. The results sets may be stored in a first model structure implemented by a library structure. An uploader may incorporate the library structure and may include logic to use the library structure to transform the results sets from first model structure into a second model structure suitable for use in a relational data store in the cloud-based storage system. By implementing the library structure in the uploader, the uploader can be decoupled from the data storage ecosystem. This allows the uploader to function without some of the overhead used by the data ecosystem, provide faster data uploads, and to automatically generate derived information for the results sets.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to visualize data stored in a cloud-based storage service. A database in the data storage ecosystem may store results sets from an analytical chemistry system. An uploader may automatically upload the data into cloud storage. Because a great deal of data can be made available this way, more complex analyses can be performed based on visualizations for the data. Examples of analyses performed in connection with these visualizations include product analyses for potency and stability, analyst performance analyses, analytical method analyses, site performance analyses, etc.
Exemplary embodiments provides computer-implemented methods, mediums, and apparatuses configured to perform a secure log in and log out of an analytical chemistry system. In one embodiment, a kiosk associated with the analytical chemistry system may receive a request for access on behalf of a user. The analytical chemistry system may be associated with an audit record storing information about an analytical workflow for processing a sample. The user may obtain a security token by logging into a credentialing application. Upon successfully logging in the user's device may be provided with the security token, which may then be exchanged between the kiosk and a mobile device associated with the user. The security token may be validated, and the user may be permitted access to the analytical chemistry system. The audit record may be updated to include a login action that includes an identity of the user.
Exemplary embodiments provide computer-implemented methods, mediums, and apparatuses configured to visualize data stored in a cloud-based storage service. A database in the data storage ecosystem may store results sets from an analytical chemistry system. An uploader may automatically upload the data into cloud storage. Because a great deal of data can be made available this way, more complex analyses can be performed based on visualizations for the data. Examples of analyses performed in connection with these visualizations include product analyses for potency and stability, analyst performance analyses, analytical method analyses, site performance analyses, etc.
Exemplary embodiments provide a chain of authority linking records of auditable parameters for analytical laboratory instruments. The linked records provide a complete picture of the various items that contributed to a set of experimental results, allowing a user to (for example) trace a problem in an experiment back to its source, even if the source lies with a third party. This increases confidence in the quality of analytical results, simplifies audit and reporting compliance, and improves the traceability of instruments, reagents, and services.
H04L 9/32 - Arrangements for secret or secure communicationsNetwork security protocols including means for verifying the identity or authority of a user of the system
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
G01N 35/00 - Automatic analysis not limited to methods or materials provided for in any single one of groups Handling materials therefor
35.
METHODS, MEDIUMS, AND SYSTEMS FOR ESTABLISHING A QUALITY CONTROL RECORD CHAIN FOR LABORATORY ANALYTICAL INSTRUMENTS
Exemplary embodiments provide a chain of authority linking records of auditable parameters for analytical laboratory instruments. The linked records provide a complete picture of the various items that contributed to a set of experimental results, allowing a user to (for example) trace a problem in an experiment back to its source, even if the source lies with a third party. This increases confidence in the quality of analytical results, simplifies audit and reporting compliance, and improves the traceability of instruments, reagents, and services.
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
H04L 1/00 - Arrangements for detecting or preventing errors in the information received
Techniques and apparatus for determining atomic-level configurations of product ions are described. In some embodiments, product ion CCS information may be used to determine substructural configurations of product ions, such as isomers. For example, in one embodiment, an apparatus may include at least one memory and logic coupled to the at least one memory to: receive analytical information for a plurality of product ions, the analytical information comprising product ion collision cross-section (CCS) information, for at least one product ion of the plurality of product ions, determine a variance value of the product ion CCS information. Other embodiments are described.
Exemplary embodiments described herein provide improved techniques for identifying and accounting for molecule variants when modeling a fragmentation of the molecule. The variants may be identified by comparing possible modifications of molecule fragments against experimental data to rank or score the possible modifications. Possible modifications may be shown in a variant interface where a modification may be selected as a candidate for comparison to experimental data.
Exemplary embodiments described herein provide improved techniques for matching an experimental mass spectrometry fragmentation against a known or predicted fragmentation from a library. Among other improvements, exemplary embodiments provide more accessible interfaces that are easier to interpret, thus allowing for more accurate and faster matches. They also may automatically accumulate multiple experimental results to determine whether several runs of a given sample cumulatively represent a library fragmentation pattern. Furthermore, exemplary embodiments provide simplified techniques for identifying and accounting for molecule variants.
Exemplary embodiments described herein provide improved techniques for identifying and accounting for molecule variants when modeling a fragmentation of the molecule. The variants may be identified by comparing possible modifications of molecule fragments against experimental data to rank or score the possible modifications. Possible modifications may be shown in a variant interface where a modification may be selected as a candidate for comparison to experimental data.
G16B 15/00 - ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
Exemplary embodiments described herein provide improved techniques for matching an experimental mass spectrometry fragmentation against a known or predicted fragmentation from a library. Among other improvements, exemplary embodiments provide more accessible interfaces that are easier to interpret, thus allowing for more accurate and faster matches. They also may automatically accumulate multiple experimental results to determine whether several runs of a given sample cumulatively represent a library fragmentation pattern. Furthermore, exemplary embodiments provide simplified techniques for identifying and accounting for molecule variants.
Exemplary embodiments relate to the calibration of mass spectrometry data, and may be especially useful for calibrating collision cross sectional data. These techniques apply assisted (rather than automated) calibration techniques. Context-sensitive user interfaces are presented that allow a user to review matches made by a calibration algorithm, and to override prior selections to improve the fit of a model used to make a calibrating adjustment. The calibrating adjustment can then be applied to past or future data coming from the device in order to normalize it and allow it to be compared to other data.
Exemplary embodiments relate to the calibration of mass spectrometry data, and may be especially useful for calibrating collision cross sectional data. These techniques apply assisted (rather than automated) calibration techniques. Context-sensitive user interfaces are presented that allow a user to review matches made by a calibration algorithm, and to override prior selections to improve the fit of a model used to make a calibrating adjustment. The calibrating adjustment can then be applied to past or future data coming from the device in order to normalize it and allow it to be compared to other data.
Exemplary embodiments provide methods, mediums, and systems for visualization and advanced data science on information collected in an analytical data system. Embodiments identify correlations and patterns in chromatography metadata around areas of potential user error. Correlations between these data sources may point to compliance risk areas. Metadata from the analytical system may be combined with other data sources and/or analytical data to correlate an analytical outcome with compliance artifacts. Supervised and/or unsupervised machine learning techniques may be used to combine these data source and learn correlations between them and compliance risks. The results of these analyses may be displayed on a dashboard, allowing a user to visualize compliance risks across an entire enterprise or supply chain. Automatic notifications of compliance risks may be generated and presented on a user interface. A system may also use pattern recognition to provide insights around potential compliance risks that have not yet occurred.
Exemplary embodiments provide methods, mediums, and systems for visualization and advanced data science on information collected in an analytical data system. Embodiments identify correlations and patterns in chromatography metadata around areas of potential user error. Correlations between these data sources may point to compliance risk areas. Metadata from the analytical system may be combined with other data sources and/or analytical data to correlate an analytical outcome with compliance artifacts. Supervised and/or unsupervised machine learning techniques may be used to combine these data source and learn correlations between them and compliance risks. The results of these analyses may be displayed on a dashboard, allowing a user to visualize compliance risks across an entire enterprise or supply chain. Automatic notifications of compliance risks may be generated and presented on a user interface. A system may also use pattern recognition to provide insights around potential compliance risks that have not yet occurred.
There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.
Exemplary embodiments provide techniques for creating or modifying a tenancy. The tenancy creation process may be divided into a plurality of independent stages, where each stage provisions services or resources in a cloud computing environment independent of provisioning others of the plurality of services or resources. If the current stage fails, the failure may be detected and programmatically corrected. For example, upon detecting that the first stage has failed, the system may retrieve a retry policy uniquely associated with the first stage and process the retry policy. The progress made by each of the independent stages may be logged, and the log may be used in connection with the retry policy. In some embodiments, relationships within an organization may be modeled by a graph database, which allows permissions to be more efficiently assigned than with other types of data structures.
Exemplary embodiments provide techniques for creating or modifying a tenancy. The tenancy creation process may be divided into a plurality of independent stages, where each stage provisions services or resources in a cloud computing environment independent of provisioning others of the plurality of services or resources. If the current stage fails, the failure may be detected and programmatically corrected. For example, upon detecting that the first stage has failed, the system may retrieve a retry policy uniquely associated with the first stage and process the retry policy. The progress made by each of the independent stages may be logged, and the log may be used in connection with the retry policy. In some embodiments, relationships within an organization may be modeled by a graph database, which allows permissions to be more efficiently assigned than with other types of data structures.
G06F 9/50 - Allocation of resources, e.g. of the central processing unit [CPU]
G06F 11/14 - Error detection or correction of the data by redundancy in operation, e.g. by using different operation sequences leading to the same result
48.
METHODS, MEDIUMS, AND SYSTEMS FOR GENERATING A CHROMATOGRAPHY PROCESSING ACTIVITY MAP
Exemplary embodiments provide methods, mediums, and systems for creating a processing activity map for an analysis workflow in a chromatography experiment. A result set for the analysis workflow may be created and maintained throughout various stages of the analysis workflow. When certain trigger conditions are met, the in-use version of the result set may be persisted. For example, a read-only historical archive copy of the result set may be created, while the previous version of the result set is used in further stages of the analysis workflow. The trigger conditions may include a number of situations such as moving backwards in the workflow and making a change, moving across gated step boundaries in the analysis workflow, or receiving an instruction to clear the result set. The persistent, historical copies of the result set may be used to support auditing of a compliance-driven analysis process.
Exemplary embodiments provide methods, mediums, and systems for providing services and systems for managing data in a chromatography data processing environment. The system may implement one or more autonomous services that read encoded data and decode the data for use by one or more applications. To communicate with the autonomous services, the autonomous services may expose endpoints accessible to requesting applications. For instance, the endpoints may apply decoders to read a stream of data generated by a chromatography instrument. Each of the decoders may be configured to read different configurations of data (e.g., to parse the stream based on the way that the instrument encodes the stream). Accordingly, the acquired data from many different instruments can be stored in a centralized repository, and may be accessed by any authorized application through the endpoints. The data processing environment therefore serves as a single access point for many different types of data.
Exemplary embodiments provide methods, mediums, and systems for building and executing a chromatography workflow. According to the techniques described herein, the steps of the workflow may be arranged into an order and separated by gates and/or transitions. The transitions may represent locations in the workflow where responsibility or stewardship of the data in the workflow passes from one user to a different user. The steps may be represented as pages, with at least some of the steps represented by multiple different pages representing different customization options for visualizations, a configuration of the step, etc. By selecting pages for the various steps and connecting at least some of the steps with transitions, a user can build a workflow very quickly and efficiently. The resulting workflow supports improved auditing, enforces access rights, and improves workflow visualization, among other advantages.
Exemplary embodiments provide methods, mediums, and systems for building and executing a chromatography workflow. According to the techniques described herein, the steps of the workflow may be arranged into an order and separated by gates and/or transitions. The transitions may represent locations in the workflow where responsibility or stewardship of the data in the workflow passes from one user to a different user. The steps may be represented as pages, with at least some of the steps represented by multiple different pages representing different customization options for visualizations, a configuration of the step, etc. By selecting pages for the various steps and connecting at least some of the steps with transitions, a user can build a workflow very quickly and efficiently. The resulting workflow supports improved auditing, enforces access rights, and improves workflow visualization, among other advantages.
Exemplary embodiments provide methods, mediums, and systems for creating a processing activity map for an analysis workflow in a chromatography experiment. A result set for the analysis workflow may be created and maintained throughout various stages of the analysis workflow. When certain trigger conditions are met, the in-use version of the result set may be persisted. For example, a read-only historical archive copy of the result set may be created, while the previous version of the result set is used in further stages of the analysis workflow. The trigger conditions may include a number of situations such as moving backwards in the workflow and making a change, moving across gated step boundaries in the analysis workflow, or receiving an instruction to clear the result set. The persistent, historical copies of the result set may be used to support auditing of a compliance-driven analysis process.
Exemplary embodiments provide methods, mediums, and systems for providing services and systems for managing data in a chromatography data processing environment. The system may implement one or more autonomous services that read encoded data and decode the data for use by one or more applications. To communicate with the autonomous services, the autonomous services may expose endpoints accessible to requesting applications. For instance, the endpoints may apply decoders to read a stream of data generated by a chromatography instrument. Each of the decoders may be configured to read different configurations of data (e.g., to parse the stream based on the way that the instrument encodes the stream). Accordingly, the acquired data from many different instruments can be stored in a centralized repository, and may be accessed by any authorized application through the endpoints. The data processing environment therefore serves as a single access point for many different types of data.
G05B 19/4155 - Numerical control [NC], i.e. automatically operating machines, in particular machine tools, e.g. in a manufacturing environment, so as to execute positioning, movement or co-ordinated operations by means of programme data in numerical form characterised by programme execution, i.e. part programme or machine function execution, e.g. selection of a programme
We provide a method of assessing an acquired mass spectrum, the method including the steps of: obtaining a model isotope pattern for a chemical compound of known elemental composition, providing mass spectrum data obtained from a mass spectrometer in analysis of the chemical compound, and performing location matching by comparing the mass spectrum data to the isotope pattern to match a reference location in the isotope pattern with respective corresponding candidate locations in the mass spectrum data, the location matching including: determining a likelihood function over the mass spectrum data, representing the likelihood that each location in the mass spectrum data correctly corresponds to the reference location of the isotope pattern, determining a set of candidate locations each corresponding to a local maxima in the determined likelihood function, and at each candidate location, determining an associated error bar based on the curvature of the likelihood function at that location.
Methods, mediums, and systems for comparing a sample of interest to a library of known compounds to quickly determine how similar the sample is to the compounds in the library. Peaks of interest in the sample data are compared to corresponding peaks in the library compound data. These peaks may be represented as vectors, and an angle between the sample vector and the library vector may be used as a similarity metric. In some embodiments, a cosine similarity may be calculated for the vectors. If the similarity score for a given library compound/sample pair exceed a threshold, then the system determines that the library compound and the sample are similar and takes appropriate action. Various parameters associated with the comparison can be adjusted in order to improve the quality of the results and/or the efficiency of the process.
Exemplary embodiments provide methods, mediums, and systems for comparing a sample of interest to a library of known compounds to quickly determine how similar the sample is to the compounds in the library. Peaks of interest in the sample data are compared to corresponding peaks in the library compound data. These peaks may be represented as vectors, and an angle between the sample vector and the library vector may be used as a similarity metric. In some embodiments, a cosine similarity may be calculated for the vectors. If the similarity score for a given library compound/sample pair exceed a threshold, then the system determines that the library compound and the sample are similar and takes appropriate action. Various parameters associated with the comparison can be adjusted in order to improve the quality of the results and/or the efficiency of the process.
Exemplary embodiments provide methods, mediums, and systems for automatically tuning a mass spectrometry (MS) apparatus. The MS apparatus may include a number of parts, each of which may be associated with adjustable parameters that affect a performance of the part. An artificial intelligence may determine values for the parameters that are predicted to reduce data variability when performing an experiment with the MS apparatus. By reducing data variability, experiments run with the MS apparatus are more likely to be repeatable on different devices, in different labs, by different operators, and at different times.
Exemplary embodiments provide methods, mediums, and systems for automatically tuning a mass spectrometry (MS) apparatus. The MS apparatus may include a number of parts, each of which may be associated with adjustable parameters that affect a performance of the part. An artificial intelligence may determine values for the parameters that are predicted to reduce data variability when performing an experiment with the MS apparatus. By reducing data variability, experiments run with the MS apparatus are more likely to be repeatable on different devices, in different labs, by different operators, and at different times.
Methods of calibrating a mass spectrometer include: experimentally determining the mass to charge ratios of a plurality of chemical compounds in a reference standard using a mass spectrometer configured to scan ions at a first scan speed; experimentally determining the mass to charge ratios of said plurality of chemical compounds in said reference standard using a mass spectrometer configured to scan ions at a second scan speed; generating sets of data corresponding to each chemical compound, each set of data comprising the experimentally determined mass to charge ratios and the first and second scan speeds; interpolating from the sets of data a mass to charge ratio for each chemical compound at a scan speed different from the first and second scan speeds; and constructing a calibration curve using the mass to charge ratios interpolated from the sets of data.
Techniques and apparatus for an analytical data acquisition process are described. In one embodiment, for example, an apparatus may include logic to submit a sample list for acquisition via an instrument system, the sample list comprising a plurality of injections for a mass analysis system, generate a queue element in a queue for the sample list, the queue element representing the plurality of injections of the sample list to be performed by the at least one instrument system, the queue comprising a plurality of queue elements submitted by a plurality of users and to indicate a progress of each of the plurality of queue elements, and perform a control function on at least one of the plurality of queue elements responsive to user input, the control function comprising one of stopping, starting, or editing the at least one of the plurality of queue element. Other embodiments are described.
Techniques and apparatus for an analytical data acquisition process are described. In one embodiment, for example, an apparatus may include logic to submit a sample list for acquisition via an instrument system, the sample list comprising a plurality of injections for a mass analysis system, generate a queue element in a queue for the sample list, the queue element representing the plurality of injections of the sample list to be performed by the at least one instrument system, the queue comprising a plurality of queue elements submitted by a plurality of users and to indicate a progress of each of the plurality of queue elements, and perform a control function on at least one of the plurality of queue elements responsive to user input, the control function comprising one of stopping, starting, or editing the at least one of the plurality of queue element. Other embodiments are described.
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
G16H 40/67 - ICT specially adapted for the management or administration of healthcare resources or facilitiesICT specially adapted for the management or operation of medical equipment or devices for the operation of medical equipment or devices for remote operation
G16H 40/20 - ICT specially adapted for the management or administration of healthcare resources or facilitiesICT specially adapted for the management or operation of medical equipment or devices for the management or administration of healthcare resources or facilities, e.g. managing hospital staff or surgery rooms
62.
Methods, mediums, and systems to compare data within and between cohorts
Exemplary embodiments provide methods, mediums, and systems for analyzing spectrometry and/or chromatography data, and in particular to techniques to improve the reproducibility of results of spectrographic and/or chromatographic experiments. For example, some embodiments provide techniques for normalizing mass spectrometry (MS) and/or liquid chromatography (LC) data across different experimental devices, allowing data from different cohorts to be directly compared. To this end, exemplary embodiments provide a reliable, reproducible target library usable across different platforms, laboratories, and users. One embodiment leverages statistical techniques to select experimental parameters configured to reduce or minimize the chance of misidentifying a target molecule. Another embodiment leverages the law of large numbers to produce a composite product ion spectrum usable across different experiments. The composite product ion spectrum allows regression curves to be generated, where the regression curves can be used to normalize an experimental mass spectrum.
Exemplary embodiments provide methods, mediums, and systems for analyzing spectrometry and/or chromatography data, and in particular to techniques to improve the reproducibility of results of spectrographic and/or chromatographic experiments. For example, some embodiments provide techniques for normalizing mass spectrometry (MS) and/or liquid chromatography (LC) data across different experimental devices, allowing data from different cohorts to be directly compared. To this end, exemplary embodiments provide a reliable, reproducible target library usable across different platforms, laboratories, and users. One embodiment leverages statistical techniques to select experimental parameters configured to reduce or minimize the chance of misidentifying a target molecule. Another embodiment leverages the law of large numbers to produce a composite product ion spectrum usable across different experiments. The composite product ion spectrum allows regression curves to be generated, where the regression curves can be used to normalize an experimental mass spectrum.
Techniques and apparatus for an acquisition-stage peak width determination process are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement an acquisition-stage peak width determination process operative to access acquisition-stage analytical information comprising at least one sequence of data points, determine a peak data point associated based on the peak data point meeting a plurality of acquisition-stage conditions, and determine the acquisition-stage peak width associated with the peak data point. Other embodiments are described.
Techniques and apparatus for an acquisition-stage peak width determination process are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement an acquisition-stage peak width determination process operative to access acquisition-stage analytical information comprising at least one sequence of data points, determine a peak data point associated based on the peak data point meeting a plurality of acquisition-stage conditions, and determine the acquisition-stage peak width associated with the peak data point. Other embodiments are described.
Techniques and apparatus for determining atomic-level configurations of product ions are described. In some embodiments, product ion CCS information may be used to determine substructural configurations of product ions, such as isomers. For example, in one embodiment, an apparatus may include at least one memory and logic coupled to the at least one memory to: receive analytical information for a plurality of product ions, the analytical information comprising product ion collision cross-section (CCS) information, for at least one product ion of the plurality of product ions, determine a variance value of the product ion CCS information. Other embodiments are described.
n) for a sample matrix generated via mass analysis of said sample matrix, and to generate a consensus library (220) for the sample matrix based on said plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix.
G16C 60/00 - Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Techniques and apparatus for analytical instrument management and information assessment processes are described. In one embodiment, for example, an apparatus may include at least one memory and logic coupled to the at least one memory. The logic may be configured to perform a test plan on at least one rubber material analytical instrument via accessing a test plan comprising at least one step, generating test plan results responsive to performing the test plan on the at least one rubber material analytical instrument, analyzing the test plan results, and presenting the test plan results on a plurality of graphical user interface (GUI) objects. Other embodiments are described.
G05B 19/418 - Total factory control, i.e. centrally controlling a plurality of machines, e.g. direct or distributed numerical control [DNC], flexible manufacturing systems [FMS], integrated manufacturing systems [IMS] or computer integrated manufacturing [CIM]
69.
APPARATUS, COMPUTER-IMPLEMENTED METHOD AND NON-TRANSITORY COMPUTER-READABLE MEDIUM FOR GENERATING AND PERFORMING ANALYTICAL INSTRUMENT TEST PLANS
Techniques and apparatus for analytical instrument management and information assessment processes are described. In one embodiment, for example, an apparatus may include at least one memory and logic coupled to the at least one memory. The logic may be configured to perform a test plan on at least one rubber material analytical instrument via accessing a test plan comprising at least one step, generating test plan results responsive to performing the test plan on the at least one rubber material analytical instrument, analyzing the test plan results, and presenting the test plan results on a plurality of graphical user interface (GUI) objects. Other embodiments are described.
An application hub is provided for applications of an analytical services platform. The analytical services platform may receive data from analytical devices and provide services, such as filtering, processing and visualizing the data. The application hub may act as a landing site for users on client devices to launch applications for the analytical services platform. The application hub may provide a web page to the client devices over a network that provides a user interface listing applications for the analytical services platform. Users may launch the applications through the user interface, such as by selecting user interface elements for the applications. The user interface may identify what applications have been installed on a client device and what applications have not been installed. The user interface may also identify when an application needs to be upgraded. Since the application hub is intended to be a single landing site for all applications, a single login may be provided.
An application hub is provided for applications of an analytical services platform. The analytical services platform may receive data from analytical devices and provide services, such as filtering, processing and visualizing the data. The application hub may act as a landing site for users on client devices to launch applications for the analytical services platform. The application hub may provide a web page to the client devices over a network that provides a user interface listing applications for the analytical services platform. Users may launch the applications through the user interface, such as by selecting user interface elements for the applications. The user interface may identify what applications have been installed on a client device and what applications have not been installed. The user interface may also identify when an application needs to be upgraded. Since the application hub is intended to be a single landing site for al applications, a single login may be provided.
Techniques and apparatus for information assessment processes are described. In one embodiment, for example, a computer-implemented method for performing a review-by- exception process may include, via one or more processors of a computing device, accessing chromatography information generated via analyzing a sample using a mass spectrometry system, the chromatography information comprising at least one peak and at least one peak attribute for the at least one peak, determining posterior probability information for the chromatography information; generating an estimated peak model based on the posterior probability information, determining a confidence indicator for the estimated peak model, and generating an exception for the at least one peak responsive to the confidence indicator being outside of an exception threshold. Other embodiments are described.
Techniques and apparatus for information assessment processes are described. In one embodiment, for example, a computer-implemented method for performing a review-by-exception process may include, via one or more processors of a computing device, accessing chromatography information generated via analyzing a sample using a mass spectrometry system, the chromatography information comprising at least one peak and at least one peak attribute for the at least one peak, determining posterior probability information for the chromatography information; generating an estimated peak model based on the posterior probability information, determining a confidence indicator for the estimated peak model, and generating an exception for the at least one peak responsive to the confidence indicator being outside of an exception threshold. Other embodiments are described.
Techniques and apparatus for installation optimization process are described. In one embodiment, for example, an computing device may include at least one memory; at least one storage device; and logic coupled to the at least one memory to perform an installation process, the logic to: determine installation requirements for an analytical platform, the installation platform comprising at least one of an analytical application, a database application, and a fast recovery area (FRA), perform at least one prerequisite test based on a hardware configuration of the computing device and the installation requirements, and perform a drive optimization process to determine at least one optimal drive configuration for installation of the installation platform based on remaining free space (RFS) on the at least one storage device and at least one storage device installation rule. Other embodiments are described.
G06F 11/14 - Error detection or correction of the data by redundancy in operation, e.g. by using different operation sequences leading to the same result
G06F 11/32 - Monitoring with visual indication of the functioning of the machine
G06F 11/07 - Responding to the occurrence of a fault, e.g. fault tolerance
Techniques and apparatus for diagnostic processes for analytical instruments are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to receive diagnostic information associated with at least one analytical instrument, and process the diagnostic information using a computational model to generate at least one diagnostic model for at least one diagnostic. Other embodiments are described.
Techniques and apparatus for generating encoded representations of compounds are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured receive analytical information associated with at least one compound, generate at least one encoded representation of the at least one compound, the encoded representation comprising at least one segment representing at least one property of the at least one compound using a plurality of symbols. Other embodiments are described.
Techniques and apparatus for generating encoded representations of compounds are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured receive analytical information associated with at least one compound, generate at least one encoded representation of the at least one compound, the encoded representation comprising at least one segment representing at least one property of the at least one compound using a plurality of symbols. Other embodiments are described.
G01N 30/00 - Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
78.
Techniques for providing data acquisition interfaces for analytical instruments
Techniques and apparatus for executing jobs for performing analytical methods are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to receive a job request from a data system to perform a job, and determine an acquisition system to perform the job, the acquisition system to determine at least one task for the job, provide the at least one task to a task sequencer to coordinate performance of the at least one task, and provide data artifacts to the data system resulting from performance of the at least one task. Other embodiments are described.
Techniques and apparatus for executing jobs for performing analytical methods are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to receive a job request from a data system to perform a job, and determine an acquisition system to perform the job, the acquisition system to determine at least one task for the job, provide the at least one task to a task sequencer to coordinate performance of the at least one task, and provide data artifacts to the data system resulting from performance of the at least one task. Other embodiments are described.
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
G16H 40/63 - ICT specially adapted for the management or administration of healthcare resources or facilitiesICT specially adapted for the management or operation of medical equipment or devices for the operation of medical equipment or devices for local operation
80.
TECHNIQUES FOR PREDICTING COLLISION CROSS-SECTION VALUES IN ION MOBILITY SPECTROMETRY
Techniques and apparatus for generated predicted collision cross-section (CCS) values based on a hybrid CCS prediction processes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement a predicted CCS process, for example, by receiving analytical information from analysis of a sample using an ion mobility spectrometry instrument, the sample comprising at least one component, generating an approximate molecular model for the component via an approximate molecular modeling process, and generating a predicted CCS value via a computational model based on the approximate molecular model. Other embodiments are described.
Techniques and apparatus for generated predicted collision cross-section (CCS) values based on a hybrid CCS prediction processes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement a predicted CCS process, for example, by receiving analytical information from analysis of a sample using an ion mobility spectrometry instrument, the sample comprising at least one component, generating an approximate molecular model for the component via an approximate molecular modeling process, and generating a predicted CCS value via a computational model based on the approximate molecular model. Other embodiments are described.
G01N 27/64 - Investigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating the ionisation of gases, e.g. aerosolsInvestigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating electric discharges, e.g. emission of cathode using wave or particle radiation to ionise a gas, e.g. in an ionisation chamber
Techniques and apparatus for performing target compound detection processes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement a targeted compound detection process, for example, by receiving raw data from analysis of a sample via an analytical device, generating cumulative data from the raw data, receiving compound specification information associated with the sample, and determining quantified compound information via performing targeted compound detection based on the cumulative data and the compound specification information to determine. Other embodiments are described.
Techniques and apparatus for performing target compound detection processes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement a targeted compound detection process, for example, by receiving raw data from analysis of a sample via an analytical device, generating cumulative data from the raw data, receiving compound specification information associated with the sample, and determining quantified compound information via performing targeted compound detection based on the cumulative data and the compound specification information to determine. Other embodiments are described.
G01N 30/00 - Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
Devices, methods and computer readable media for real-time peak detection based on data received from an analytical instrument such as a liquid chromatography-mass spectrometer (LC-MS) are disclosed. In one embodiment, a LC-MS system (402) comprises a first computing device having one or more processors, such as a graphics processing unit (GPU) (404) and a memory (406). Said first computing device is configured to receive raw data (410), to determine peaks, and to generate peak lists (408) in real-time. The peak lists are accessed by or provided to a data acquisition system (412). At least one second computing system is interfaced with the data acquisition system (412) and configured to connect one or more user computing devices, wherein the user computing devices are configured to access the one or more peak lists in real-time or substantially real-time.
Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.
Techniques and apparatus for evaluating analytical device performance and data quality are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to generate an analysis method to be performed by an analytical device, the analysis method comprising a plurality of method segments comprising at least one performance assessment process and at least one sample analysis process, and link the at least one performance assessment process with the at least one sample analysis process. Other embodiments are described.
Techniques and apparatus for evaluating analytical device performance and data quality are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to generate an analysis method to be performed by an analytical device, the analysis method comprising a plurality of method segments comprising at least one performance assessment process and at least one sample analysis process, and link the at least one performance assessment process with the at least one sample analysis process. Other embodiments are described.
H01J 49/26 - Mass spectrometers or separator tubes
G01N 35/00 - Automatic analysis not limited to methods or materials provided for in any single one of groups Handling materials therefor
G01N 27/62 - Investigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating the ionisation of gases, e.g. aerosolsInvestigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating electric discharges, e.g. emission of cathode
G01N 27/623 - Ion mobility spectrometry combined with mass spectrometry
Techniques and apparatus for are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to perform an analytical service on a primary analytical device, receive acceptance of the analytical service, and generate an analytical services package for the analytical service, the analytical services package configured to facilitate performance of the analytical service on a client analytical device. Other embodiments are described.
G01N 30/88 - Integrated analysis systems specially adapted therefor, not covered by a single one of groups
G01N 35/00 - Automatic analysis not limited to methods or materials provided for in any single one of groups Handling materials therefor
G01R 31/00 - Arrangements for testing electric propertiesArrangements for locating electric faultsArrangements for electrical testing characterised by what is being tested not provided for elsewhere
89.
TECHNIQUES FOR GENERATING AND PERFORMING ANALYTICAL METHODS
Techniques and apparatus for are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to perform an analytical service on a primary analytical device, receive acceptance of the analytical service, and generate an analytical services package for the analytical service, the analytical services package configured to facilitate performance of the analytical service on a client analytical device. Other embodiments are described.
An apparatus including at least one memory and logic coupled to the at least one memory is described. The logic may be configured to receive analytical information from at least one analytical instrument and generate at least one record in a distributed ledger having a transaction associated with at least a portion of the analytical information.
G16H 10/40 - ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
H04L 9/32 - Arrangements for secret or secure communicationsNetwork security protocols including means for verifying the identity or authority of a user of the system
91.
Techniques for managing analytical information using distributed ledger technology
Techniques and apparatus for ion source devices with minimized post-column volumes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to receive analytical information from at least one analytical instrument, and generate at least one record in a distributed ledger having a transaction associated with at least a portion of the analytical information. Other embodiments are described.
G06F 21/00 - Security arrangements for protecting computers, components thereof, programs or data against unauthorised activity
H04L 9/32 - Arrangements for secret or secure communicationsNetwork security protocols including means for verifying the identity or authority of a user of the system
Various embodiments may be generally directed to techniques for handling messages in laboratory informatics, such as managing and viewing messages associated with a project that utilizes multiple laboratory data devices and/or applications, for instance. In many embodiments, managing the messages may include storage and retrieval of messages, creating and maintaining audit trails, as well as providing alerts based on the messages. In several embodiments, viewing the messages may include filtering and searching messages. Some embodiments may be particularly directed to managing and viewing messages associated with data devices used in conjunction with liquid chromatography and/or mass spectrometry.
Techniques and apparatus for generating consensus libraries for sample matrices (Flow A) and using the consensus libraries to determine unknown-unidentified components of a sample (Flow B) are described. For example, in an embodiment, an apparatus may include at least one memory, and processing circuity (220) coupled to said at least one memory, wherein said processing circuity is adapted to receive a plurality of sample matrix data sets (210a -210n) for a sample matrix generated via mass analysis of said sample matrix, and to generate a consensus library (220) for the sample matrix based on said plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix.
Measuring device for measuring an elasticity and a viscosity of a medium, having a first measuring device part having a volume for receiving the medium to be measured, and a second measuring device part that protrudes into the volume, wherein the first measuring device part in relation to the second measuring device part is sealed by way of a gas flow seal, and wherein the first measuring device part in relation to the second measuring device part is movable in a rotating movement about a predefined axis.
G01N 11/16 - Investigating flow properties of materials, e.g. viscosity or plasticityAnalysing materials by determining flow properties by moving a body within the material by measuring damping effect upon oscillatory body
09 - Scientific and electric apparatus and instruments
Goods & Services
Scientific, optical, electric, weighing, measuring, signaling and checking apparatus and instruments, in particular magnetic suspension balances, recording microbalances and calorimeters, used for measuring mass changes and material transfer resulting from adsorption, absorption, extraction, polymerization, coating and drying of solid or liquid sample materials under controlled environmental conditions.
96.
BEARING, IN PARTICULAR FOR A MAGNETIC LEVITATION ASSEMBLY
The invention relates to a magnetic bearing assembly comprising a first magnet assembly (34) for generating a first quadrupole magnetic field on a first plane and a second magnet assembly (36) for generating a second quadrupole magnetic field on a second plane. The second plane is parallel to the first plane. Each of the quadrupole magnetic fields has a magnetic field axis, said axes being arranged at an angle to one another on the planes between four poles. A longitudinal axis (A) is defined by the centers of the quadrupole magnetic fields perpendicularly to the magnetic field axes. At least one diamagnetic element (44) is arranged on the longitudinal axis (A). The first and second magnet assembly (34, 36) are arranged relative to each other such that the first and the second quadrupole magnetic field are rotated relative to each other about the longitudinal axis (A) by an angular amount which is not a whole-number multiple of 90°. Such a bearing assembly can be used in particular in a magnetic levitation assembly with a lifting assembly.
37 - Construction and mining; installation and repair services
42 - Scientific, technological and industrial services, research and design
09 - Scientific and electric apparatus and instruments
Goods & Services
[ Maintenance and repair of laboratory equipment, namely, magnetic suspension balances, apparatus and instruments relating to gravimetric and thermogravimetric analysis, sorption analysis, gas and vapor dosing, mixing, and pressure control, autoclaves, and devices and accessories associated therewith including reactors and reactor tubes ] [ Scientific research services in the fields of analytical measurement instruments; scientific research services in the fields of absorbent characterization, catalyst characterization, adsorption and desorption measurements, solubility, and thermogravimetry; maintenance and repair of software for analytical apparatus and instruments] Analytical apparatus and instruments in the nature of magnetic suspension balances for isothermal measuring equilibrium and kinetics of ad- or absorption processes and for thermogravimetric measurements at high temperatures and high pressures; analytical apparatus and instruments, namely, magnetic suspension balances; apparatus and instruments in the nature of magnetic suspension balances for gravimetric analysis, thermogravimetric analysis or sorption analysis; apparatus and instruments for gas and vapor dosing, mixing, and pressure control, namely, gas and vapor sensors for measuring gas and vapor concentration, gasometers, measuring apparatus for temperature and humidity levels in gases and vapors, gas and vapor mixers for laboratory use, automatic pressure control machines and instruments, blowout preventers; laboratory chemical reactors; high pressure autoclaves for laboratory use; reactor tubes for autoclaves for laboratory use; reactors for autoclaves for laboratory use; software for operating analytical apparatus and instruments; scientific measuring instruments and computer software for analyzing materials by measuring changes in the physical or chemical properties of the materials
09 - Scientific and electric apparatus and instruments
Goods & Services
Computer software for bioinformatics; computer software for laboratory data analysis; computer software for analysis and visualization of data from liquid chromatography and mass spectrometry instruments; computer software for discovery, identification, and analysis of chemical compounds
99.
Device and method for calorimetrically measuring sorption processes
The aim of the invention is to provide a commercially usable and inexpensive device and method with which a sorption enthalpy can be measured in a simple manner. This is achieved by a device for calorimetrically measuring sorption processes, comprising a sorption cell for receiving a sample, the sorption cell having a volume for filling with a sorption gas, and comprising a reference cell likewise for filing with the sorption gas. A measurement gas volume is arranged around the sorption cell for receiving a reference gas, and the reference cell is surrounded by a reference gas volume, which is likewise provided for receiving the reference gas. A gas connection is provided between the sorption cell and the reference cell in order to conduct sorption gas into the sorption cell and the reference cell such that a sorption reaction occurs with the sample in the sorption cell. Furthermore, a device is provided for measuring pressure differences between the measurement gas volume and the reference gas volume in order to carry out a calorimetric measurement of the sorption process on the sample in the sorption cell on the basis of a volume change of the reference gas in the measurement gas volume.
G01N 25/38 - Investigating or analysing materials by the use of thermal means by investigating the development of heat, i.e. calorimetry, e.g. by measuring specific heat, by measuring thermal conductivity on combustion or catalytic oxidation, e.g. of components of gas mixtures the rise in temperature of the gases resulting from combustion being measured directly using the melting or combustion of a solid
G01N 25/48 - Investigating or analysing materials by the use of thermal means by investigating the development of heat, i.e. calorimetry, e.g. by measuring specific heat, by measuring thermal conductivity on solution, sorption, or a chemical reaction not involving combustion or catalytic oxidation
G01K 17/06 - Measuring quantity of heat conveyed by flowing media, e.g. in heating systems
A dilatometer for measuring metallic samples. The dilatometer includes a sample holder configured to receive and clamp a sample, an induction coil arranged on the sample, the induction coil configured to heat the sample, and a sensor for measuring the temperature of the sample.
