Alignment, integration, and display of chromatographic signals

Abstract

This disclosure provides systems, methods, and devices for machine learning techniques that support attention mechanisms. In one aspect, a method is provided that includes receiving a plurality of chromatography signals, each corresponding to at least one sample. Peaks are determined for compounds within the samples by identifying integrative areas and timestamps for peaks within each chromatographic signal. Subsets of the signals are then aligned and displayed that correspond to the same compound. The method may further include user feedback for modifying integrative areas and real-time display updates across corresponding subsets. Other aspects are also provided.

Description

PCT PATENT APPLICATION forALIGNMENT, INTEGRATION, AND DISPLAY OF CHROMATOGRAPHICSIGNALS byKarel KaleckyTeodoro BottiglieriCERTIFICATE OF ELECTRONIC SUBMISSIONDATE OF FILING: October 15, 2024BACKGROUNDA. Field of the Invention

[0001] The present techniques relate to the field of chromatographic signal processing and visualization, specifically methods and systems for aligning, normalizing, and reviewing chromatographic data for multiple samples.B. Description of Related Art

[0002] Chromatography is a technique used in laboratories to separate mixtures into their individual components by passing them through a substance that holds the mixture stationary while a fluid carries it through. As the different components travel at different speeds, they get separated and can be analyzed. This technique is useful in many fields, including biomedical research, environmental analysis, and food safety, because it helps identify and measure the amount of various substances present in a sample. The data produced by chromatography, which shows how much of each component is present over time, can be recorded and used for further analysis.SUMMARY OF THE INVENTION

[0003] The present disclosure presents new and innovative systems and methods for processing and visualizing chromatographic signals corresponding to multiple samples. These techniques may involve receiving multiple chromatographic signals, determining peaks and integrative areas for compounds within these signals, aligning and normalizing the signals for consistent review, and displaying the aligned signals in a graphical user interface. The interface may facilitate rapid review and confirmation of chromatographic signal processing. The interface may also allow for real-time adjustments and comprehensive review of peak integrations, significantly improving the efficiency and reliability of chromatographic data analysis.

[0004] A first aspect provides a method that includes receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples. The method also includes determining corresponding peaks for a plurality of compounds within the plurality of samples. For each respective chromatography signal of the plurality of chromatography signals, determining corresponding peaks may include determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal.Determining corresponding peaks may also include determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas.Determining corresponding peaks may also include determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound. The method may also include displaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds are aligned between the corresponding subsets of the plurality of chromatography signals.

[0005] In a second aspect, in combination with the first aspect, corresponding subsets of the plurality of chromatography signals for the same compound are displayed in the same column within a graphical user interface (GUI).

[0006] In a third aspect, in combination with one or more of the first aspect through the second aspect, subsets of the same chromatography signal of the plurality of chromatography signal are displayed in the same row within a graphical user interface (GUI).

[0007] In a fourth aspect, in combination with one or more of the first aspect through the third aspect, the peaks are aligned to center the peaks within the displayed subsets of the chromatography signals.

[0008] In a fifth aspect, in combination with one or more of the first aspect through the fourth aspect, the peaks are aligned to center the integrative areas within the displayed subsets of the chromatography signals.

[0009] In a sixth aspect, in combination with one or more of the first aspect through the fifth aspect, the method further includes displaying, with the corresponding subsets of the plurality of chromatography signals, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guide lines, an alignment time shift, or a combination thereof.

[0010] In a seventh aspect, in combination with one or more of the first aspect through the sixth aspect, the method further includes receiving feedback from a user that changes an integrative area for one of the subsets of the plurality of chromatography signals that corresponds to a first compound; and adjusting the integrative areas of other subsets of the plurality of chromatography signals that correspond to the first compound.

[0011] In an eighth aspect, in combination with the seventh aspect, the method further includes updating the displayed subsets in real time according to the adjusting of the integrative areas.

[0012] In a ninth aspect, in combination with one or more of the first aspect through the eighth aspect, determining the corresponding subsets of the plurality of chromatography signals comprises normalizing corresponding subsets of the plurality of chromatography signals that correspond to the same compound, wherein normalizing the corresponding subsets comprises normalizing magnitudes of the subsets, normalizing durations of the subsets, or a combination thereof.

[0013] In a tenth aspect, in combination with one or more of the first aspect through the ninth aspect, each integrative area of the plurality of integrative areas indicates an amount of the respective compound within the corresponding sample.

[0014] In an eleventh aspect, in combination with one or more of the first aspect through the tenth aspect, the integrative area is determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

[0015] In a twelfth aspect, in combination with one or more of the first aspect through the eleventh aspect, the method further includes displaying one or more summary overlays comprising an averaged plot of the corresponding subsets of the plurality chromatography signals for the same compound of the plurality of compounds.

[0016] A thirteenth aspect provides a system that includes a processor and a memory storing instructions which, when executed by the processor, cause the processor to perform operations. The operations may include receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples. The operations also include determining corresponding peaks for a plurality of compounds within the plurality of samples. For each respective chromatography signal of the plurality of chromatography signals, determining corresponding peaks may include determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal. Determining corresponding peaks may also include determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas.Determining corresponding peaks may also include determining, for each respective compoundof at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound. The operations may further include displaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds are aligned between the corresponding subsets of the plurality of chromatography signals.

[0017] In a fourteenth aspect, in combination with the thirteenth aspect, corresponding subsets of the plurality of chromatography signals for the same compound are displayed in the same column within a graphical user interface (GUI).

[0018] In a fifteenth aspect, in combination with one or more of the thirteenth aspect through the fourteenth aspect, subsets of the same chromatography signal of the plurality of chromatography signal are displayed in the same row within a graphical user interface (GUI).

[0019] In a sixteenth aspect, in combination with one or more of the thirteenth aspect through the fifteenth aspect, the peaks are aligned to center the peaks within the displayed subsets of the chromatography signals.

[0020] In a seventeenth aspect, in combination with one or more of the thirteenth aspect through the sixteenth aspect, the peaks are aligned to center the integrative areas within the displayed subsets of the chromatography signals.

[0021] In an eighteenth aspect, in combination with one or more of the thirteenth aspect through the seventeenth aspect, the operations further comprise, with the corresponding subsets of the plurality of chromatography signals, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guidelines, an alignment time shift, or a combination thereof.

[0022] In a nineteenth aspect, in combination with one or more of the thirteenth aspect through the eighteenth aspect, the operations further comprise receiving feedback from a userthat changes an integrative area for one of the subsets of the plurality of chromatography signals that corresponds to a first compound; and adjusting the integrative areas of other subsets of the plurality of chromatography signals that correspond to the first compound.

[0023] In a twentieth aspect, in combination with the nineteenth aspect, the method further includes updating the displayed subsets in real time according to the adjusting of the integrative areas.

[0024] In a twenty-first aspect, in combination with one or more of the thirteenth aspect through the twentieth aspect, determining the corresponding subsets of the plurality of chromatography signals comprises normalizing corresponding subsets of the plurality of chromatography signals that correspond to the same compound, wherein normalizing the corresponding subsets comprises normalizing magnitudes of the subsets, normalizing durations of the subsets, or a combination thereof.

[0025] In a twenty-second aspect, in combination with one or more of the thirteenth aspect through the twenty-first aspect, each integrative area of the plurality of integrative areas indicates an amount of the respective compound within the corresponding sample.

[0026] In a twenty-third aspect, in combination with one or more of the thirteenth aspect through the twenty-second aspect, the integrative area is determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

[0027] In a twenty-fourth aspect, in combination with one or more of the thirteenth aspect through the twenty -third aspect, the operations further comprise one or more summary overlays comprising an averaged plot of the corresponding subsets of the plurality chromatography signals for the same compound of the plurality of compounds.

[0028] A twenty-fifth aspect provides a non-transitory, computer-readable medium storing instructions which, when executed by a processor, cause the processor to perform operations.The operations may include receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples. The operations also include determining corresponding peaks for a plurality of compounds within the plurality of samples. For each respective chromatography signal of the plurality of chromatography signals, determining corresponding peaks may include determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal. Determining corresponding peaks may also include determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas. Determining corresponding peaks may also include determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound. The operations may also include displaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds are aligned between the corresponding subsets of the plurality of chromatography signals.

[0029] In a twenty-sixth aspect, in combination with the twenty -fifth aspect, corresponding subsets of the plurality of chromatography signals for the same compound are displayed in the same column within a graphical user interface (GUI).

[0030] In a twenty- seventh aspect, in combination with one or more of the twenty-fifth aspect through the twenty-sixth aspect, subsets of the same chromatography signal of theplurality of chromatography signal are displayed in the same row within a graphical user interface (GUI).

[0031] In a twenty-eighth aspect, in combination with one or more of the twenty-fifth aspect through the twenty-seventh aspect, the peaks are aligned to center the peaks within the displayed subsets of the chromatography signals.

[0032] In a twenty-ninth aspect, in combination with one or more of the twenty-fifth aspect through the twenty-eighth aspect, the peaks are aligned to center the integrative areas within the displayed subsets of the chromatography signals.

[0033] In a thirtieth aspect, in combination with one or more of the twenty-fifth aspect through the twenty-ninth aspect, the operations further comprise, with the corresponding subsets of the plurality of chromatography signals, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guidelines, an alignment time shift, or a combination thereof.

[0034] In a thirty-first aspect, in combination with one or more of the twenty-fifth aspect through the thirtieth aspect, the operations further comprise receiving feedback from a user that changes an integrative area for one of the subsets of the plurality of chromatography signals that corresponds to a first compound; and adjusting the integrative areas of other subsets of the plurality of chromatography signals that correspond to the first compound.

[0035] In a thirty-second aspect, in combination with the thirty-first aspect, the method further includes updating the displayed subsets in real time according to the adjusting of the integrative areas.

[0036] In a thirty-third aspect, in combination with one or more of the twenty-fifth aspect through the thirty-second aspect, determining the corresponding subsets of the plurality of chromatography signals comprises normalizing corresponding subsets of the plurality of chromatography signals that correspond to the same compound, wherein normalizing thecorresponding subsets comprises normalizing magnitudes of the subsets, normalizing durations of the subsets, or a combination thereof.

[0037] In a thirty-fourth aspect, in combination with one or more of the twenty -fifth aspect through the thirty-third aspect, each integrative area of the plurality of integrative areas indicates an amount of the respective compound within the corresponding sample.

[0038] In a thirty-fifth aspect, in combination with one or more of the twenty-fifth aspect through the thirty-fourth aspect, the integrative area is determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

[0039] In a thirty-sixth aspect, in combination with one or more of the twenty -fifth aspect through the thirty-fifth aspect, the operations further comprise one or more summary overlays comprising an averaged plot of the corresponding subsets of the plurality chromatography signals for the same compound of the plurality of compounds.

[0040] The terms “a” and “an” are defined as one or more unless this disclosure explicitly requires otherwise. Herein, “or” is inclusive and not exclusive, unless expressly indicated otherwise or indicated otherwise by context. Therefore, “A or B” means “A, B, or both,” unless expressly indicated otherwise or indicated otherwise by context. Moreover, “and” is both joint and several, unless expressly indicated otherwise or indicated otherwise by context. Therefore,“A and B” means “A and B, jointly or severally,” unless expressly indicated otherwise or indicated otherwise by context. Finally, “A and / or B” means “A, B, or both.”

[0041] The terms “comprise” and any form thereof such as “comprises” and “comprising,”“have” and any form thereof such as “has” and “having,” and “include” and any form thereof such as “includes” and “including” are open-ended linking verbs. As a result, an apparatus or system that “comprises,” “has,” or “includes” one or more elements possesses those one or more elements but is not limited to possessing only those elements. Likewise, a method that“comprises,” “has,” or “includes” one or more steps possesses those one or more steps but is not limited to possessing only those one or more steps.

[0042] Any embodiment of any of the apparatuses, systems, and methods can consist of or consist essentially of — rather than comprise / have / include — any of the described steps, elements, and / or features. Thus, in any of the claims, the term “consisting of’ or “consisting essentially of’ can be substituted for any of the open-ended linking verbs recited above in order to change the scope of a given claim from what it would otherwise be using the open-ended linking verb.

[0043] Further, an apparatus or system that is configured in a certain way is configured in at least that way, but it can also be configured in other ways than those specifically described.

[0044] The feature or features of one embodiment may be applied to other embodiments, even though not described or illustrated, unless expressly prohibited by this disclosure or the nature of the embodiments.

[0045] The features and advantages described herein are not all-inclusive and, in particular, many additional features and advantages will be apparent to one of ordinary skill in the art in view of the figures and description. Moreover, it should be noted that the language used in the specification has been principally selected for readability and instructional purposes, and not to limit the scope of the disclosed subject matter.BRIEF DESCRIPTION OF THE FIGURES

[0046] The following drawings illustrate by way of example and not limitation. For the sake of brevity and clarity, every feature of a given structure is not always labeled in every figure in which that structure appears. Identical reference numbers do not necessarily indicate an identical structure. Rather, the same reference number may be used to indicate a similar feature or a feature with similar functionality, as may non-identical reference numbers.

[0047] FIG. 1 depicts a system for determining and analyzing chromatographic data according to one aspect of the present disclosure.

[0048] FIG. 2 illustrates chromatography signals according to one aspect of the present disclosure.

[0049] FIG. 3 depicts a method for determining and aligning chromatographic signals according to one aspect of the present disclosure.

[0050] FIG. 4 depicts a method for determining integrative areas and peaks for chromatographic signals according to one aspect of the present disclosure.

[0051] FIGs. 5A-5C depict interfaces according to aspects of the present disclosure.

[0052] FIG. 5D depicts a one-touch integration operation according to one aspect of the present disclosure.

[0053] FIG. 6 depicts a computer system according to one aspect of the present disclosure.DETAILED DESCRIPTION OF EXAMPLE EMBODIMENTS

[0054] Chromatography may be used to separate and quantify the components of a mixture through a process that involves passing the mixture through a material that affects various components differently. The result is a chromatographic signal, typically detected and recorded over time, which reveals peaks that correspond to different compounds.

[0055] Chromatographic signals may exhibit variability in peak times for the across different samples, such as due to inconsistencies in the acquisition process. As a result, the peaks for the same compound may appear at slightly different times in different samples.Additionally, chromatography often utilizes large targeted assays that may include hundreds of samples and compounds. Thus, the total number of peaks across all compounds and samples can be very large, on the order of tens of thousands of peaks.

[0056] Manual review and confirmation of detected peaks may be used to determine that detected peaks are correct, but must account for the large number of peaks that need to be reviewed. Existing techniques often require the review of each sample individually, which can take multiple hours or more per plate processed using chromatography.

[0057] One solution to this problem is to align peaks within chromatographic signals in time across samples. By aligning these signals for display, a collective review of multiple samples can be expedited by ensuring that the peaks for the same compound are consistently identified and integrated. This alignment may also allow for the simultaneous integration of samples across multiple plates and can accommodate variations in instrument settings over different batches.

[0058] In certain implementations, chromatographic peaks may be displayed in a grid layout within a graphical user interface (GUI). The grid layout may normalize the peaks to fit within their respective cells, enabling faster navigation and review. Integrative areas may be marked, along with internal standards, sample identifiers, integrated values, and the like. The interface may facilitate one-touch integration adjustments across all samples or individual samples for a given compound, greatly expediting the review and correction of measurement or data processing errors.

[0059] In some aspects, the present disclosure provides techniques for chromatographic signal processing and visualization that may be particularly beneficial for large chromatographic sample counts, such as for large targeted assays. For example, these techniques may significantly speed up the peak integration and review process through the collective grid-based layout and summary overlays. The real-time adjustment capabilities may further streamline the workflow, reducing the time needed for comprehensive analysis from several hours to a fraction of that time. For end users, the system may offer a more intuitiveand efficient interface, reducing manual effort and the potential for errors, and may allow for quicker correction of errors made by automated analyses.

[0060] FIG. 1 depicts a system 100 for determining and analyzing chromatographic data according to one aspect of the present disclosure. The system 100 includes a chromatograph104, a computing device 102. The chromatograph 104 may be configured to capture chromatographic data from one or more samples 106. The computing device 102 includes chromatography signals 108, 110, which may be received from the chromatograph 104. The chromatography signal 110 includes integrative areas 112, 114, which include peaks 116, 118.The chromatography signal 108 may similarly include integrative areas and peaks, but these have been omitted from FIG. 1 for clarity. The computing device 102 also includes compounds120, 122, timestamps 124, 126, and a graphical user interface (GUI) 128. The GUI 128 includes a subsets 130.

[0061] In operation, the chromatograph 104 may generate and transmit chromatography signals 108, 110 to the computing device 102. These chromatography signals may include various integrative areas 112, 114 that represent regions under peaks 116, 118, which may be indicative of compounds 120, 122 in the samples 106. The peaks 116, 118 may be associated with specific timestamps 124, 126 that provide temporal markers for when the peaks occur within the chromatography signals. The GUI 128 may display subsets 130 of the chromatography signals 108, 110. This display may facilitate the alignment, visualization, and correction of the peaks 116, 118 and integrative areas 112, 114 for corresponding compounds across multiple samples, aiding in the consistent and efficient integration and review of the chromatographic signals 108, 110.

[0062] In particular implementations, the computing device 102 may be configured to receive a plurality of chromatography signals 108, 110. Each chromatography signal 108, 110 of the plurality of chromatography signals may correspond to at least one of a plurality ofsamples 106. For example, the chromatography signals 108, 110 may be received from the chromatograph 104, such as after measuring the chromatographic signals 108, 110 from one or more samples 106. In certain implementations, chromatography data or chromatography signals may refer to the output signal from a chromatography process, such as a chromatography process performed by the chromatograph 104. In chromatography, a mixture of a desired sample may be dissolved in a fluid called the mobile phase, which carries the sample through a structure holding another material called the stationary phase. The various constituents, or compounds, within the mixture may travel at different speeds, causing them to separate based on differential partitioning between the mobile and stationary phases. The separation is facilitated by the interactions between the sample components, the stationary phase, and the mobile phase. As each compound of the mixture exits the chromatographic system (which may be referred to as eluting), the compound produces a signal that can be detected, quantified, and recorded as the chromatographic signal. The chromatograph 104 may measure this data by detecting and recording the intensity of the signal at specific time intervals, which may be stored on the chromatograph 104 or transmitted to the computing device 102 for storage.

[0063] In certain implementations, the chromatography signals 108, 110 may be represented as a graph of detector response over time. Accordingly, the chromatography signals108, 110 may include time series data with various peaks 116, 118. Each peak may correspond to particular compounds 120, 122 within the sample 106. Each peak's position, which may be referred to as retention time, may be used to identify the compound. The area under each peak may quantify the amount of the compound present. This data may thus be used to determine compound abundance, as the intensity and shape of peaks can vary based on compound concentration and interaction with the stationary and mobile phases.

[0064] In certain implementations, samples 106 may refer to individual specimens analyzed during a chromatography process. The chromatography signals 108, 110 may include data regarding multiple compounds 120, 122 for each sample 106. Although two compounds120, 122 are shown in FIG. 1 for clarity, in practice each sample may include many more compounds that are detected by the chromatograph (such as tens, hundreds, or thousands of compounds). Similarly, the samples 106 may include many more than one sample (such as tens, hundreds, or thousands of samples). In certain implementations, the samples 106 may be organized onto one or more plates. A plate may include a multi-well plate, such as a flat plate with multiple wells used to contain samples for analysis by the chromatograph 104. In particular, the wells in the plate may hold different samples for simultaneous analysis, streamlining the process and allowing for high-throughput screening.

[0065] The computing device 102 may be configured to determine corresponding peaks116, 118 for a plurality of compounds 120, 122 within the plurality of samples 106. In certain implementations, the computing device 102 may analyze each chromatography signal 108, 110 to identify corresponding peaks 116, 118 and / or integrative areas. In various implementations, the chromatography signals 108, 110 may be analyzed in series, in parallel, or a combination thereof.

[0066] The computing device 102 may be configured to determine a plurality of integrative areas 112, 114 within the respective chromatography signal 108, 110. Each integrative area of the plurality of integrative areas 112, 114 may correspond to a respective compound of the plurality of compounds 120, 122 within a corresponding sample of the plurality of samples 106 for the respective chromatography signal 108, 110. For instance, the computing device 102 may use the integrative area under each peak 116, 118 within the chromatography signal 108,110 to determine which portion of the signal corresponds to each respective compound 120,122 present in the sample 106, and may then calculate the area, which may be known as the integrative value, to quantify an amount of the compound within a corresponding sample 106.

[0067] In certain implementations, each integrative area of the plurality of integrative areas112, 114 indicates an amount of the respective compound within the corresponding sample. In certain implementations, the integrative area may refer to the region under a chromatographic peak that represents the amount or quantity of a compound present in the sample. The area may be determined by integrating the signal intensity over the time window where the peak appears, such as across the integrative area 112, 114. In particular, as the chromatographic signals can directly indicate the abundance or density of a given compound, the integrative area may serve as a direct measurement of the amount of the given compound within a corresponding signal. the amount or quantity may be determined based on the area under the chromatographic signal containing a peak.

[0068] In certain implementations, each of the plurality of compounds 120, 122 may have a single corresponding integrative area 112, 114 within a given chromatography signal 108,110. The integrative area 112, 114 may correspond to a particular peak 116, 118 in the chromatography signal 108, 110. In certain implementations, determining the integrative areas112, 114 may include determining start and end timestamps for portions of the chromatography signals 108, 110 that correspond to particular compounds (such as for portions of the chromatography signals 108, 110 that contain the integrative areas 112, 114. As one example,FIG. 2 illustrates chromatography signals 200, 210 according to one aspect of the present disclosure. The signals 200, 210 may be collected from different samples and may be exemplary implementations of the chromatography signals 108, 110 described in FIG. 1. These signals 200, 210 represent the intensity of the detector response plotted over time. The chromatography signal 200 includes peaks 202 and 204, which may each correspond to a different compound within the sample. The corresponding integrative areas 206 and 208 areassociated with peaks 202 and 204, respectively. The integrative area 206 under peak 202 and the integrative area 208 under peak 204 indicate the portion of the chromatography signal that corresponds to the presence of specific compounds. Similarly, chromatography signal 210 includes peaks 212 and 214, which may correspond to the same compounds as peaks 202 and204 in chromatography signal 200. The integrative areas 216 and 218 are associated with peaks212 and 214, respectively. The integrative area 216 under peak 212 represents the portion of the chromatography signal 210 that corresponds to the same compound as the peak 202. The integrative area 218 under peak 214 represents the portion of the chromatography signal 210 that corresponds to the same compound as the peak 204.

[0069] Returning to FIG. 1, in certain implementations, the integrative areas 112, 114 may be determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof. A baseline definition may indicate a detector response of the chromatograph 104 in the absence of a target compound. In such instances, the computing device 102 may be configured to correct the chromatographic signals108, 110 to account for the baseline detector response indicated by the baseline definition. A signal-to-noise ratio (SNR) provides a measure of the chromatographic signal's noise over a portion of the signal in comparison to background noise in the signal. The computing device102 may determine SNR for multiple portions of the signals 108, 110, and higher SNR values may increase the likelihood that a peak is detected for corresponding portions of the signals108, 110. An intensity threshold may be configured to define peak boundaries and may be defined relative to the baseline level of the signals 108, 110 (such as according to the baseline definition). For example, peaks may be recognized when the signal intensity rises above the intensity threshold. Predetermined retention time windows for target compounds 120, 122, based on historical data or internal standards, may also guide the identification of peaks 116,118. For example, internal standards may be compounds 120, 122 within a sample 106 thathave known or expected retention times and concentrations. Such compounds may be used to align the overall chromatography signals 108, 110, ensuring consistency between different samples. Expected detection for certain compounds may also be defined relative to an internal standard, such as within a particular time window before or after the internal standard is detected. The shape and symmetry of the peak may indicate the presence and purity of the compound 120, 122. For example, the width of the peak at its base and its boundaries may be defined (such as within ranges) for particular compounds, and may be used to confirm that a peak has actually been detected and is attributed to the correct compound. Additionally, such characteristics may help distinguish target peaks 116, 118 from overlapping peaks 116, 118 or noise, influencing the determination of peak boundaries. In cases where peaks 116, 118 overlap, deconvolution techniques may be utilized to separate and correctly identify the integrative areas 112, 114 of individual peaks 116, 118.

[0070] The computing device 102 may be configured to determine a plurality of timestamps 124, 126 for peaks 116, 118 within the respective chromatography signal 108, 110.In certain implementations, peaks 116, 118 within the chromatography data may refer to the distinct representations of compounds 120, 122 on the chromatography signal 108, 110. For example, the peaks 116, 118 may represent an apex, or maximum value of corresponding integrative area 112, 114. Additionally or alternatively, the plurality of timestamps 124, 126 include corresponding timestamp(s) for each of at least a subset of the plurality of integrative areas 112, 114 (such as start and end times). In certain implementations, timestamps 124, 126 refer to any time or temporal indicator for when a peak 116, 118 occurs within a chromatography signal 108, 110. In certain implementations, the timestamps 124, 126 may be relative to the start of the signal. In certain implementations, the timestamps 124, 126 may be relative to the start of a subset of the signal. In certain implementations, the timestamps 124,126 may be actual times of day. In certain implementations, other example terms for timestamps include times, peak times, temporal markers, time markers, and the like.

[0071] The computing device 102 may be configured to determine, for each respective compound of at least a subset of the plurality of compounds 120, 122, corresponding subsets130 of the plurality of chromatography signals 108, 110 that contain peaks 116, 118 for the respective compound. The subsets 130 may be determined to facilitate review of the integrative areas 112, 114 and peaks 116, 118 determined by the computing device 102. In certain implementations, the duration of the integrative area may be determined to measure the time span during which the peak 116, 118 is observed. For example, the duration of an integrative area 112, 114 containing a peak 116, 118 may be used to determine a duration of a corresponding subset 130 of a chromatographic signal 108, 110. The duration of the integrative area 112, 114 may include the interval between two low values in the chromatographic signal108, 110 that mark the start and end points of integrative area 112, 114. In certain instances, separate durations may be determined for each subset 130 for a given compound. For example, each subset 130 may be determined based on the duration of its own corresponding integrative area 112, 114 within its own corresponding signal 108, 110. Additionally or alternatively, a single duration may be used for all subsets 130 of a given compound (such as based on a maximum duration of an integrative area 112, 114 associated with the compound). These durations may be adjusted, such as to add additional time before or after the integrative areas112, 114 for display.

[0072] In certain implementations, determining the corresponding subsets 130 of the plurality of chromatography signals 108, 110 may include normalizing corresponding subsets130 of the plurality of chromatography signals 108, 110 that correspond to the same compound120, 122. In various implementations, normalizing the corresponding subsets 130 may include normalizing magnitudes of the subsets 130, normalizing durations of the subsets 130, or acombination thereof. For instance, normalizing the subsets 130 adjusting the magnitudes of the signals to a common scale or aligning the durations of the signals to ensure peaks 116, 118 and / or integrative areas 112, 114 appear at similar points in time when displayed. For example, normalizing magnitudes may involve scaling the intensity of each peak 116, 118 to a reference standard so that all peaks reflect a consistent range of values. Normalizing durations could mean adjusting the time axis so that the retention times of corresponding peaks across different samples 106 are aligned. An example of this might be scaling peak intensities such that the tallest peak is set to a uniform height across all samples, or stretching / compressing the time axis so all samples show peaks for a target compound 120, 122 within the same time window.In certain implementations, normalizing may include normalizing subsets 130 of the plurality of chromatography signals 108, 110 that correspond to the same chromatographic signal. For example, one or more of the above-discussed normalization techniques may be applied across all peaks and / or integrative areas detected within individual signals 108, 110.

[0073] The computing device 102 may be configured to display, for each of at least a subset of the plurality of compounds 120, 122, corresponding subsets 130 of the plurality of chromatography signals 108, 110 such that peaks 116, 118 for the same compound are aligned between the corresponding subsets 130 of the plurality of chromatography signals 108, 110. In certain implementations, the chromatography signals 108, 110 may be displayed within theGUI 128. The GUI 128 may be displayed via the computing device 102 or another computing device (such as a user device that connects to the computing device 102 or another computing device). The GUI 128 may allow users to visualize and interact with the chromatography signals, and the subsets 130, such as by providing tools for zooming, panning, and selecting specific signals or peaks.

[0074] In certain implementations, aligning the peaks 116, 118 may result in adjusting the timing or display of the chromatography signals 108, 110 so that the peaks corresponding tothe same compounds 120, 122 appear at the same time point. In certain implementations, the peaks 116, 118 are aligned to center the peaks 116, 118 within the displayed subsets 130 of the chromatography signals 108, 110. In certain implementations, the peaks 116, 118 are aligned to center the integrative areas 112, 114 within the displayed subsets 130 of the chromatography signals 108, 110. For instance, aligning the peaks 116, 118 may center the apex of each peak, which may make it easier to compare peak heights and identify retention times. In other instances, aligning integrative areas 112,114 may center the entire area corresponding to a compound 120, 122, which may make it easier to compare the shape of each area 112, 114, quantity of each compound 120, 122, and the like. In certain implementations, the GUI 128 may include settings that allow users to select or otherwise toggle between the different alignment options.

[0075] In certain implementations, the GUI 128 may display the chromatography signals108, 110 in a grid layout, with different signals and their corresponding portions distributed across rows and columns. Each cell in the grid may display a single subset 130 of the chromatography signals 108, 110. This grid layout facilitates efficient review and comparison of measurements of compounds across samples within a structured format. In certain implementations, corresponding subsets 130 of the plurality of chromatography signals 108,110 for the same compound are displayed in the same column within the GUI 128. In certain implementations, subsets 130 of the same chromatography signal 108, 110 of the plurality of chromatography signals 108, 110 are displayed in the same row within the GUI 128. In certain implementations, time alignment enables the integration and review of multiple plates simultaneously by synchronizing the peaks 116, 118 from different plates to be displayed in direct comparison to one another.

[0076] As an example, FIGs. 5A-5C depict interfaces 500, 506, 550 according to aspects of the present disclosure.

[0077] In FIG. 5 A, the interface 500 that utilizes a grid layout to display chromatography signals from many samples and for many compounds. The interface 500 is configured to present signals in a structured format to facilitate efficient review and comparison. Different subsets of chromatography signals are shown within separate cells of the grid layout. In particular, FIG. 5B shows a larger version of the portion 506 in which the subsets can be more clearly seen, along with additional information (discussed further below). Columns 502, 504 within the grid layout (only a subset of which are numbered) represent different compounds within samples. For example, FIG. 5C shows a larger view of an interface 550 with two adjacent columns, each corresponding to a different compound. Rows within the grid layout represent different samples. For example, the interface 550 shows different samples of each compound.

[0078] The GUI 128 may also display additional information regarding the samples 106 and / or the chromatographic signals 108, 110. For example, the computing device 102 may be configured to display an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guide lines, an alignment time shift, or a combination thereof. For example, FIG. 5B shows an exemplary interface 506 in which cells 508, 509 of the interface 506 additionally display compound names514, 516, sample names 510, 512, integrative values 522, 524, intensity scale values 526, start timestamps 528, 530, end timestamps 532, 534, visual indications 536, 538 of integrative areas, visual indications 518, 520 of peaks, internal standard guideline 540, and alignment time shifts542, 544. In certain instances, all or part of this information may be displayed based on user interactions. For example, the information may be displayed using tooltips or hover-over information displays to provide the information for a given cell, compound, or sample, without cluttering the visual interface.

[0079] In certain implementations, the GUI may include options and settings to control the display of the subsets 130 or one or more aspects of processing the chromatographic signals108, 110. Options or settings may include adjusting the alignment sensitivity, selecting different color schemes for better visual distinction, setting thresholds for peak detection and integrative area determination, and the like. Additionally, the GUI may include settings to adjust the scale, resolution, and display parameters of the signals. Furthermore, the GUI may include interactive features such as sorting, filtering, and zooming, allowing users to focus on specific data or highlight particular compounds. Customizable color coding and annotations within each cell can help distinguish between different compounds and their respective peak integrative areas enhancing overall data interpretability.

[0080] The computing device 102 may be further configured to receive feedback from a user that changes an integrative area for one of the subsets 130 of the plurality of chromatography signals 108, 110 that may correspond to a compound (such as a first compound). The computing device 102 may then be configured to adjust the integrative areas112, 114 of other subsets 130 of the plurality of chromatography signals 108, 110 that correspond to the same compound (such as the first compound). Such operations may be referred to as a one-touch integration adjustment. In certain implementations, the adjustment can be performed by the user clicking on a timestamp within the corresponding cell of the GUI to change a guideline that defines the integrative area 112, 114 (such as a start time or end time of the area 112, 114). In certain implementations, the computing device 102 may further update the displayed subsets 130 in real time according to the adjusted integrative areas 112, 114. In certain implementations, when the user adjusts the integrative area for a peak within one subset130, the displayed subsets 130 in the GUI 128 are updated (e.g., immediately updated) to reflect these changes (e.g., in real time). In certain implementations, the computing device 102 may also update and recompute relevant statistics and displayed information in real time, such asthe integrative value, maximum value, timestamps, and the like, based on the new integrative area. By providing immediate visual and numerical feedback, the system ensures that all changes are accurately represented and easily interpretable for the user. FIG. 5D depicts a one- touch integration operation 560 according to one aspect of the present disclosure. In the operation 560, a user interaction is received for the top cell 566 in the interface 562, correcting an end time of the integrative area 570 in the cell 566. The user interaction may be received by moving or otherwise changing a timestamp that indicates the end of the integrative area 570.Similar updates to the timestamps for integrative areas are displayed in the other cells 572, 574.In certain implementations, the timestamp may be received by a user clicking within a graph area to set a new boundary for the integrative area directly (such as corresponding to the timestamp at the position where the user clicked). In additional or alternative implementations, the user may click and drag the mouse within the graph area to dynamically adjust the visible signal subset, such as to extend the timestamp beyond a displayed portion of the graph. In such instances, the updated timestamp may correspond to the timestamp value at the position of the cursor when the user releases the click. Upon completion of the user interaction, the adjustments are made in real time, as shown in the interface 564, in which updated integrative areas are determined and displayed, along with updated corresponding integrative values. In certain implementations, other adjustments received from the user can be similarly updated in real time. For example, if a user modifies the timestamp for a peak 116, 118 in one of the subsets 130 of the chromatography signals 108, 110, the computing device 102 may be configured to update timestamps for other peaks 116, 113 for other cells and subsets 130 of the same compound.

[0081] In certain implementations, the GUI 128 may include one or more summary overlays. The summary overlays may include an averaged plot of chromatography signals associated with a corresponding compound. In additional or alternative implementations, thesummary overlays may include overlapping plots of individual samples. In particular implementations, the averaged plot may be displayed with a more prominent (e.g., darker, bolder) line than the individual samples. For example, FIG. 5 A includes summary overlays507, 508 for the columns 502, 504, in which an averaged plot of the chromatography signals for each compound is shown with a dark black line, and plots for individual chromatography signals are overlaid in grey on the same plot. Such implementations may visually summarize the plurality of chromatography signals for a particular compound, making it faster to quickly identify which compounds may have samples that require correction. For example, the multiple divergent plots in the summary overlay 507 may be caused by a sudden delay in acquisition(e.g., caused by an air bubble), which resulted in internal standard (e.g., D5-CDCA) being delayed to the end of a corresponding scheduled acquisition time window and thus not being fully captured. Such delays can then cause misalignment of the standard and measurements for the corresponding compound (e.g., DCA), which are visible in the summary overlay 507. In certain implementations, the summary overlays may be displayed along a top row of the GUI128. In additional or alternative implementations, individual plots for samples may be omitted, and the GUI 128 may instead display the summary overlays.

[0082] FIG. 3 depicts a method 300 for determining and aligning chromatographic signals according to one aspect of the present disclosure. The method 300 may be implemented on a computer system, such as the system 100. For example, the method 300 may be implemented by the computing device 102. As another example, at least a portion of the method 300 may be implemented by the chromatograph 104. The method 300 may also be implemented by a set of instructions stored on a computer readable medium that, when executed by a processor, cause the computing device to perform the method 300. Although the examples below are described with reference to the flowchart illustrated in FIG. 3, many other methods of performing the acts associated with FIG. 3 may be used. For example, the order of some of the blocks may bechanged, certain blocks may be combined with other blocks, one or more of the blocks may be repeated, and some of the blocks may be optional.

[0083] The method 300 includes receiving a plurality of chromatography signals (block302). For example, the computing device 102 may receive a plurality of chromatography signals 108, 110. In certain implementations, each chromatography signal 108, 110 of the plurality of chromatography signals may correspond to at least one of a plurality of samples106. In certain implementations, the plurality of samples 106 are measured using at least two different plates.

[0084] The method 300 includes determining corresponding peaks for a plurality of compounds 120, 122 within the plurality of samples 106 (block 304). For example, the computing device 102 may determine corresponding peaks 116, 118 for a plurality of compounds 120, 122 within the plurality of samples 106. To determine the peaks 116, 118, the computing device 102 may be configured to determine integrative areas 112, 114 and determine timestamps 124, 126 for peaks 116, 118 based on the integrative areas 112, 114, such as by performing the method 400.

[0085] The method 300 includes determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound (block 306). For example, the computing device 102 may determine, for each respective compound of at least a subset of the plurality of compounds 120, 122, corresponding subsets 130 of the plurality of chromatography signals 108, 110 that contain peaks 116, 118 for the respective compound. In certain implementations, determining the corresponding subsets 130 of the plurality of chromatography signals 108, 110 may include normalizing corresponding subsets 130 of the plurality of chromatography signals 108, 110 that correspond to the same compound.Normalizing the corresponding subsets 130 may include normalizing magnitudes of the subsets130, normalizing durations of the subsets 130, or a combination thereof. In certain implementations, normalizing may include normalizing corresponding subsets 130 of the plurality of chromatography signals 108, 110 that correspond to the same chromatographic signal.

[0086] The method 300 includes displaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals (block 308). For example, the computing device 102 may display, for each of at least a subset of the plurality of compounds 120, 122, corresponding subsets 130 of the plurality of chromatography signals108, 110 such that peaks 116, 118 for the same compound are aligned between the corresponding subsets 130 of the plurality of chromatography signals 108, 110. In certain implementations, the peaks 116, 118 are aligned to center the peaks 116, 118 within the displayed subsets 130 of the chromatography signals 108, 110. In certain implementations, the peaks 116, 118 are aligned to center the integrative areas 112, 114 within the displayed subsets130 of the chromatography signals 108, 110. In certain implementations, corresponding subsets130 of the plurality of chromatography signals 108, 110 for the same compound are displayed in the same column within a GUI 128. In certain implementations, subsets 130 of the same chromatography signal 108, 110 of the plurality of chromatography signals 108, 110 are displayed in the same row within a GUI 128.

[0087] The method 300 may further include displaying, with the corresponding subsets 130 of the plurality of chromatography signals 108, 110, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guide lines, an alignment time shift, or a combination thereof. The method 300 may further include receiving feedback from an user that changes an integrative area for one of the subsets 130 of the plurality of chromatography signals 108, 110 that may correspond to a first compound and adjusting the integrative areas 112, 114 of other subsets 130 of the plurality ofchromatography signals 108, 110 that correspond to the first compound. In certain implementations, the method 300 may further include updating the displayed subsets 130 in real time according to the adjusting of the integrative areas 112, 114.

[0088] FIG. 4 depicts a method 400 for determining integrative areas and peaks for chromatographic signals according to one aspect of the present disclosure. For example, the method 400 may be performed as part of the method 300, such as block 304. The method 400 may be implemented on a computer system, such as the system 100. For example, the method400 may be implemented by the computing device 102. As another example, at least a portion of the method 400 may be implemented by the chromatograph 104. The method 400 may also be implemented by a set of instructions stored on a computer readable medium that, when executed by a processor, cause the computing device to perform the method 400. Although the examples below are described with reference to the flowchart illustrated in FIG. 4, many other methods of performing the acts associated with FIG. 4 may be used. For example, the order of some of the blocks may be changed, certain blocks may be combined with other blocks, one or more of the blocks may be repeated, and some of the blocks may be optional.

[0089] The method 400 includes determining a plurality of integrative areas within a chromatography signal (block 402). For example, the computing device 102 may determine a plurality of integrative areas 112, 114 within a chromatography signal 108, 110. In particular, the chromatography signal may be a respective chromatography signal 108, 110 when determining the peaks 116, 118 in block 304. Each integrative area of the plurality of integrative areas 112, 114 may correspond to a respective compound of the plurality of compounds 120, 122 within a particular sample of the plurality of samples 106 for the respective chromatography signal 108, 110. In certain implementations, each integrative area of the plurality of integrative areas 112, 114 indicates an amount of the respective compound within the corresponding sample. In certain implementations, the integrative area may bedetermined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

[0090] The method 400 includes determining a plurality of timestamps for peaks within the respective chromatography signal (block 404). For example, the computing device 102 may determine a plurality of timestamps 124, 126 for peaks 116, 118 within the respective chromatography signal 108, 110. In certain implementations, the plurality of timestamps 124,126 include a corresponding timestamp for each of at least a subset of the plurality of integrative areas 112, 114.

[0091] In various implementations, the method 400 may be repeated for each chromatography signal 108, 110. For example, the method 400 may be repeated in series, in parallel, or a combination thereof, for each of at least a subset of the chromatography signals108, 110.

[0092] FIG. 6 illustrates an example computer system 600 that may be utilized to implement one or more of the devices and / or components discussed herein, such as the computing device 102. In particular embodiments, one or more computer systems 600 perform one or more steps of one or more methods described or illustrated herein. In particular embodiments, one or more computer systems 600 provide the functionalities described or illustrated herein. In particular embodiments, software running on one or more computer systems 600 performs one or more steps of one or more methods described or illustrated herein or provides the functionalities described or illustrated herein. Particular embodiments include one or more portions of one or more computer systems 600. Herein, a reference to a computer system may encompass a computing device, and vice versa, where appropriate. Moreover, a reference to a computer system may encompass one or more computer systems, where appropriate.

[0093] This disclosure contemplates any suitable number of computer systems 600. This disclosure contemplates the computer system 600 taking any suitable physical form. As example and not by way of limitation, the computer system 600 may be an embedded computer system, a system-on-chip (SOC), a single-board computer system (SBC) (such as, for example, a computer-on-module (COM) or system-on-module (SOM)), a desktop computer system, a laptop or notebook computer system, an interactive kiosk, a mainframe, a mesh of computer systems, a mobile telephone, a personal digital assistant (PDA), a server, a tablet computer system, an augmented / virtual reality device, or a combination of two or more of these. Where appropriate, the computer system 600 may include one or more computer systems 600; be unitary or distributed; span multiple locations; span multiple machines; span multiple data centers; or reside in a cloud, which may include one or more cloud components in one or more networks. Where appropriate, one or more computer systems 600 may perform without substantial spatial or temporal limitation one or more steps of one or more methods described or illustrated herein. As an example and not by way of limitation, one or more computer systems 600 may perform in real time or in batch mode one or more steps of one or more methods described or illustrated herein. One or more computer systems 600 may perform at different times or at different locations one or more steps of one or more methods described or illustrated herein, where appropriate.

[0094] In particular embodiments, computer system 600 includes a processor 606, memory604, storage 608, an input / output (I / O) interface 610, and a communication interface 612.Although this disclosure describes and illustrates a particular computer system having a particular number of particular components in a particular arrangement, this disclosure contemplates any suitable computer system having any suitable number of any suitable components in any suitable arrangement.

[0095] In particular embodiments, the processor 606 includes hardware for executing instructions, such as those making up a computer program. As an example and not by way of limitation, to execute instructions, the processor 606 may retrieve (or fetch) the instructions from an internal register, an internal cache, memory 604, or storage 608; decode and execute the instructions; and then write one or more results to an internal register, internal cache, memory 604, or storage 608. In particular embodiments, the processor 606 may include one or more internal caches for data, instructions, or addresses. This disclosure contemplates the processor 606 including any suitable number of any suitable internal caches, where appropriate.As an example and not by way of limitation, the processor 606 may include one or more instruction caches, one or more data caches, and one or more translation lookaside buffers(TLBs). Instructions in the instruction caches may be copies of instructions in memory 604 or storage 608, and the instruction caches may speed up retrieval of those instructions by the processor 606. Data in the data caches may be copies of data in memory 604 or storage 608 that are to be operated on by computer instructions; the results of previous instructions executed by the processor 606 that are accessible to subsequent instructions or for writing to memory604 or storage 608; or any other suitable data. The data caches may speed up read or write operations by the processor 606. The TLBs may speed up virtual-address translation for the processor 606. In particular embodiments, processor 606 may include one or more internal registers for data, instructions, or addresses. This disclosure contemplates the processor 606 including any suitable number of any suitable internal registers, where appropriate. Where appropriate, the processor 606 may include one or more arithmetic logic units (ALUs), be a multi-core processor, or include one or more processors 606. Although this disclosure describes and illustrates a particular processor, this disclosure contemplates any suitable processor.

[0096] In particular embodiments, the memory 604 includes main memory for storing instructions for the processor 606 to execute or data for processor 606 to operate on. As anexample, and not by way of limitation, computer system 600 may load instructions from storage 608 or another source (such as another computer system 600) to the memory 604. The processor 606 may then load the instructions from the memory 604 to an internal register or internal cache. To execute the instructions, the processor 606 may retrieve the instructions from the internal register or internal cache and decode them. During or after execution of the instructions, the processor 606 may write one or more results (which may be intermediate or final results) to the internal register or internal cache. The processor 606 may then write one or more of those results to the memory 604. In particular embodiments, the processor 606 executes only instructions in one or more internal registers or internal caches or in memory 604(as opposed to storage 608 or elsewhere) and operates only on data in one or more internal registers or internal caches or in memory 604 (as opposed to storage 608 or elsewhere). One or more memory buses (which may each include an address bus and a data bus) may couple the processor 606 to the memory 604. The bus may include one or more memory buses, as described in further detail below. In particular embodiments, one or more memory management units (MMUs) reside between the processor 606 and memory 604 and facilitate accesses to the memory 604 requested by the processor 606. In particular embodiments, the memory 604 includes random access memory (RAM). This RAM may be volatile memory, where appropriate. Where appropriate, this RAM may be dynamic RAM (DRAM) or static RAM(SRAM). Moreover, where appropriate, this RAM may be single-ported or multi-ported RAM.This disclosure contemplates any suitable RAM. Memory 604 may include one or more memories 604, where appropriate. Although this disclosure describes and illustrates particular memory implementations, this disclosure contemplates any suitable memory implementation.

[0097] In particular embodiments, the storage 608 includes mass storage for data or instructions. As an example and not by way of limitation, the storage 608 may include a hard disk drive (HDD), a floppy disk drive, flash memory, an optical disc, a magneto-optical disc,magnetic tape, or a Universal Serial Bus (USB) drive or a combination of two or more of these.The storage 608 may include removable or non-removable (or fixed) media, where appropriate.The storage 608 may be internal or external to computer system 600, where appropriate. In particular embodiments, the storage 608 is non-volatile, solid-state memory. In particular embodiments, the storage 608 includes read-only memory (ROM). Where appropriate, thisROM may be mask-programmed ROM, programmable ROM (PROM), erasable PROM(EPROM), electrically erasable PROM (EEPROM), electrically alterable ROM (EAROM), or flash memory or a combination of two or more of these. This disclosure contemplates mass storage 608 taking any suitable physical form. The storage 608 may include one or more storage control units facilitating communication between processor 606 and storage 608, where appropriate. Where appropriate, the storage 608 may include one or more storages 608.Although this disclosure describes and illustrates particular storage, this disclosure contemplates any suitable storage.

[0098] In particular embodiments, the VO Interface 610 includes hardware, software, or both, providing one or more interfaces for communication between computer system 600 and one or more VO devices. The computer system 600 may include one or more of these I / O devices, where appropriate. One or more of these I / O devices may enable communication between a person (i.e., a user) and computer system 600. As an example and not by way of limitation, an VO device may include a keyboard, keypad, microphone, monitor, screen, display panel, mouse, printer, scanner, speaker, still camera, stylus, tablet, touch screen, trackball, video camera, another suitable VO device or a combination of two or more of these.An VO device may include one or more sensors. Where appropriate, the VO Interface 610 may include one or more device or software drivers enabling processor 606 to drive one or more of these I / O devices. The I / O interface 610 may include one or more VO interfaces 610, whereappropriate. Although this disclosure describes and illustrates a particular I / O interface, this disclosure contemplates any suitable I / O interface or combination of I / O interfaces.

[0099] In particular embodiments, communication interface 612 includes hardware, software, or both providing one or more interfaces for communication (such as, for example, packet-based communication) between computer system 600 and one or more other computer systems 600 or one or more networks 614. As an example and not by way of limitation, communication interface 612 may include a network interface controller (NIC) or network adapter for communicating with an Ethernet or any other wire-based network or a wireless NIC(WNIC) or wireless adapter for communicating with a wireless network, such as a Wi-Fi network. This disclosure contemplates any suitable network 614 and any suitable communication interface 612 for the network 614. As an example and not by way of limitation, the network 614 may include one or more of an ad hoc network, a personal area network (PAN), a local area network (LAN), a wide area network (WAN), a metropolitan area network (MAN), or one or more portions of the Internet or a combination of two or more of these. One or more portions of one or more of these networks may be wired or wireless. As an example, computer system 600 may communicate with a wireless PAN (WPAN) (such as, for example, aBluetooth® WPAN), a WI-FI network, a WLMAX network, a cellular telephone network(such as, for example, a Global System for Mobile Communications (GSM) network), or any other suitable wireless network or a combination of two or more of these. Computer system600 may include any suitable communication interface 612 for any of these networks, where appropriate. Communication interface 612 may include one or more communication interfaces612, where appropriate. Although this disclosure describes and illustrates a particular communication interface implementations, this disclosure contemplates any suitable communication interface implementation.

[0100] The computer system 602 may also include a bus. The bus may include hardware, software, or both and may communicatively couple the components of the computer system600 to each other. As an example and not by way of limitation, the bus may include anAccelerated Graphics Port (AGP) or any other graphics bus, an Enhanced Industry StandardArchitecture (EISA) bus, a front-side bus (FSB), a HYPERTRANSPORT (HT) interconnect, an Industry Standard Architecture (ISA) bus, an INFINIBAND interconnect, a low-PIN-count(LPC) bus, a memory bus, a Micro Channel Architecture (MCA) bus, a Peripheral ComponentInterconnect (PCI) bus, a PCI-Express (PCIe) bus, a serial advanced technology attachment(SATA) bus, a Video Electronics Standards Association local bus (VLB), or another suitable bus or a combination of two or more of these buses. The bus may include one or more buses, where appropriate. Although this disclosure describes and illustrates a particular bus, this disclosure contemplates any suitable bus or interconnect.

[0101] Herein, a computer-readable non-transitory storage medium or media may include one or more semiconductor-based or other types of integrated circuits (ICs) (e.g., fi eld- programmable gate arrays (FPGAs) or application-specific ICs (ASICs)), hard disk drives(HDDs), hybrid hard drives (HHDs), optical discs, optical disc drives (ODDs), magneto-optical discs, magneto-optical drives, floppy diskettes, floppy disk drives (FDDs), magnetic tapes, solid-state drives (SSDs), RAM-drives, SECURE DIGITAL cards or drives, any other suitable computer-readable non-transitory storage media, or any suitable combination of two or more of these, where appropriate. A computer-readable non-transitory storage medium may be volatile, non-volatile, or a combination of volatile and non-volatile, where appropriate.

[0102] The scope of this disclosure encompasses all changes, substitutions, variations, alterations, and modifications to the example embodiments described or illustrated herein that a person having ordinary skill in the art would comprehend. The scope of this disclosure is not limited to the example embodiments described or illustrated herein. Moreover, although thisdisclosure describes and illustrates respective embodiments herein as including particular components, elements, features, functions, operations, or steps, any of these embodiments may include any combination or permutation of any of the components, elements, features, functions, operations, or steps described or illustrated anywhere herein that a person having ordinary skill in the art would comprehend. Furthermore, reference in the appended claims to an apparatus or system or a component of an apparatus or system being adapted to, arranged to, capable of, configured to, enabled to, operable to, or operative to perform a particular function encompasses that apparatus, system, component, whether or not it or that particular function is activated, turned on, or unlocked, as long as that apparatus, system, or component is so adapted, arranged, capable, configured, enabled, operable, or operative. Additionally, although this disclosure describes or illustrates particular embodiments as providing particular advantages, particular embodiments may provide none, some, or all of these advantages.

[0103] All of the disclosed methods and procedures described in this disclosure can be implemented using one or more computer programs or components. These components may be provided as a series of computer instructions on any conventional computer readable medium or machine readable medium, including volatile and non-volatile memory, such asRAM, ROM, flash memory, magnetic or optical disks, optical memory, or other storage media.The instructions may be provided as software or firmware, and may be implemented in whole or in part in hardware components such as ASICs, FPGAs, DSPs, or any other similar devices.The instructions may be configured to be executed by one or more processors, which when executing the series of computer instructions, performs or facilitates the performance of all or part of the disclosed methods and procedures.

[0104] It should be understood that various changes and modifications to the examples described here will be apparent to those skilled in the art. Such changes and modifications can be made without departing from the spirit and scope of the present subject matter and withoutdiminishing its intended advantages. It is therefore intended that such changes and modifications be covered by the appended claims.

[0105] The above specification and examples provide a complete description of the structure and use of illustrative embodiments. Although certain embodiments have been described above with a certain degree of particularity, or with reference to one or more individual embodiments, those skilled in the art could make numerous alterations to the disclosed embodiments without departing from the scope of this invention. As such, the various illustrative embodiments of the apparatuses, systems, and methods are not intended to be limited to the particular forms disclosed. Rather, they include all modifications and alternatives falling within the scope of the claims, and embodiments other than the one shown may include some or all of the features of the depicted embodiment. For example, elements may be omitted or combined as a unitary structure, and / or connections may be substituted.Further, where appropriate, aspects of any of the examples described above may be combined with aspects of any of the other examples described to form further examples having comparable or different properties and / or functions, and addressing the same or different problems. Similarly, it will be understood that the benefits and advantages described above may relate to one embodiment or may relate to several embodiments.

[0106] The claims are not intended to include, and should not be interpreted to include, means plus- or step-plus-function limitations, unless such a limitation is explicitly recited in a given claim using the phrase(s) “means for” or “step for,” respectively.

Claims

CLAIMS1. A method comprising: receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples; determining corresponding peaks for a plurality of compounds within the plurality of samples by, for each respective chromatography signal of the plurality of chromatography signals: determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal; determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas; determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound; and displaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds arealigned between the corresponding subsets of the plurality of chromatography signals.

2. The method of claim 1, wherein corresponding subsets of the plurality of chromatography signals for the same compound are displayed in the same column within a graphical user interface (GUI).

3. The method of claim 1, wherein subsets of the same chromatography signal of the plurality of chromatography signal are displayed in the same row within a graphical user interface (GUI).

4. The method of claim 1, wherein the peaks are aligned to center the peaks within the displayed subsets of the chromatography signals.

5. The method of claim 1, wherein the peaks are aligned to center the integrative areas within the displayed subsets of the chromatography signals.

6. The method of claim 1, further comprising, with the corresponding subsets of the plurality of chromatography signals, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guidelines, an alignment time shift, or a combination thereof.

7. The method of claim 1, further comprising:receiving feedback from a user that changes an integrative area for one of the subsets of the plurality of chromatography signals that corresponds to a first compound; and adjusting the integrative areas of other subsets of the plurality of chromatography signals that correspond to the first compound.

8. The method of claim 7, further comprising updating the displayed subsets in real time according to the adjusting of the integrative areas.

9. The method of claim 1, wherein determining the corresponding subsets of the plurality of chromatography signals comprises normalizing corresponding subsets of the plurality of chromatography signals that correspond to the same compound, wherein normalizing the corresponding subsets comprises normalizing magnitudes of the subsets, normalizing durations of the subsets, or a combination thereof.

10. The method of claim 1, wherein each integrative area of the plurality of integrative areas indicates an amount of the respective compound within the corresponding sample.

11. The method of claim 1, wherein the integrative area is determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

12. The method of claim 1, further comprising one or more summary overlays comprising an averaged plot of the corresponding subsets of the plurality chromatography signals for the same compound of the plurality of compounds.

13. A system comprising: a processor; and a memory storing instructions which, when executed by the processor, cause the processor to perform operations including: receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples; determining corresponding peaks for a plurality of compounds within the plurality of samples by, for each respective chromatography signal of the plurality of chromatography signals: determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal; determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas; determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound; anddisplaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds are aligned between the corresponding subsets of the plurality of chromatography signals.

14. The system of claim 13, wherein corresponding subsets of the plurality of chromatography signals for the same compound are displayed in the same column within a graphical user interface (GUI).

15. The system of claim 13, wherein subsets of the same chromatography signal of the plurality of chromatography signal are displayed in the same row within a graphical user interface (GUI).

16. The system of claim 13, wherein the peaks are aligned to center the peaks within the displayed subsets of the chromatography signals.

17. The system of claim 13, wherein the peaks are aligned to center the integrative areas within the displayed subsets of the chromatography signals.

18. The system of claim 13, wherein the operations further comprise, with the corresponding subsets of the plurality of chromatography signals, an indication of a corresponding integrated area, an indication of a corresponding integrated value, an indication of the peak, internal standard guidelines, an alignment time shift, or a combination thereof.

19. The system of claim 13, wherein the operations further comprise: receiving feedback from a user that changes an integrative area for one of the subsets of the plurality of chromatography signals that corresponds to a first compound; and adjusting the integrative areas of other subsets of the plurality of chromatography signals that correspond to the first compound.

20. The system of claim 19, further comprising updating the displayed subsets in real time according to the adjusting of the integrative areas.

21. The system of claim 13, wherein determining the corresponding subsets of the plurality of chromatography signals comprises normalizing corresponding subsets of the plurality of chromatography signals that correspond to the same compound, wherein normalizing the corresponding subsets comprises normalizing magnitudes of the subsets, normalizing durations of the subsets, or a combination thereof.

22. The system of claim 13, wherein each integrative area of the plurality of integrative areas indicates an amount of the respective compound within the corresponding sample.

23. The system of claim 13, wherein the integrative area is determined based on one or more of a baseline definition, signal to noise ratio, a threshold value, retention time windows, or a combination thereof.

24. The system of claim 13, wherein the operations further comprise one or more summary overlays comprising an averaged plot of the corresponding subsets of the plurality chromatography signals for the same compound of the plurality of compounds.

25. A non-transitory, computer-readable medium storing instructions which, when executed by a processor, cause the processor to perform operations, comprising: receiving a plurality of chromatography signals, wherein each chromatography signal of the plurality of chromatography signals corresponds to at least one of a plurality of samples; determining corresponding peaks for a plurality of compounds within the plurality of samples by, for each respective chromatography signal of the plurality of chromatography signals: determining a plurality of integrative areas within the respective chromatography signal, wherein each integrative area of the plurality of integrative areas corresponds to a respective compound of the plurality of compounds within a corresponding sample of the plurality of samples for the respective chromatography signal; determining a plurality of timestamps for peaks within the respective chromatography signal, wherein the plurality of timestamps include a corresponding timestamp for each of at least a subset of the plurality of integrative areas; determining, for each respective compound of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals that contain peaks for the respective compound; anddisplaying, for each of at least a subset of the plurality of compounds, corresponding subsets of the plurality of chromatography signals such that peaks for the same compound of the plurality of compounds are aligned between the corresponding subsets of the plurality of chromatography signals.

Images