From 01e47ede5ae4191852636517c4aef0bfe7faf97e Mon Sep 17 00:00:00 2001 From: haeussma <83341109+haeussma@users.noreply.github.com> Date: Fri, 15 Mar 2024 12:52:02 +0100 Subject: [PATCH] first concentraton calculation implementation --- chromatopy/core/analyte.py | 12 + chromatopy/core/chromhandler.py | 172 +- .../chemstation-example/concentrations.csv | 39 + .../read_chemstation.ipynb | 2159 ++++++++++++++++- .../test_hplcanalyzer.ipynb | 3 +- pyproject.toml | 2 +- 6 files changed, 2273 insertions(+), 114 deletions(-) create mode 100644 examples/chemstation-example/concentrations.csv diff --git a/chromatopy/core/analyte.py b/chromatopy/core/analyte.py index 79dccac..13c4775 100644 --- a/chromatopy/core/analyte.py +++ b/chromatopy/core/analyte.py @@ -162,3 +162,15 @@ def add_to_peaks( params["id"] = id self.peaks.append(Peak(**params)) return self.peaks[-1] + + def get_peak_by_injection_time(self, injection_time: Datetime) -> Peak: + """ + This method returns the peak with the given injection time + + Args: + injection_time (Datetime): Injection time of the peak + """ + for peak, peak_injection_time in zip(self.peaks, self.injection_times): + if injection_time == peak_injection_time: + return peak + return None diff --git a/chromatopy/core/chromhandler.py b/chromatopy/core/chromhandler.py index ae0d32a..e5714d6 100644 --- a/chromatopy/core/chromhandler.py +++ b/chromatopy/core/chromhandler.py @@ -1,6 +1,6 @@ +import numpy as np import sdRDM -import numpy as np import warnings import pandas as pd import plotly.graph_objects as go @@ -15,13 +15,13 @@ from sdRDM.base.datatypes import Unit from sdRDM.tools.utils import elem2dict from datetime import datetime as Datetime -from .standard import Standard -from .chromatogram import Chromatogram +from .signaltype import SignalType from .analyte import Analyte +from .standard import Standard from .peak import Peak -from .role import Role from .measurement import Measurement -from .signaltype import SignalType +from .role import Role +from .chromatogram import Chromatogram from ..readers.abstractreader import AbstractReader @@ -49,6 +49,12 @@ class ChromHandler(sdRDM.DataModel): tag="measurements", json_schema_extra=dict(multiple=True), ) + _repo: Optional[str] = PrivateAttr( + default="https://github.com/FAIRChemistry/chromatopy" + ) + _commit: Optional[str] = PrivateAttr( + default="10cacc0f6eea0feefa9a3bc7a4b4e90ee75bd03f" + ) _raw_xml_data: Dict = PrivateAttr(default_factory=dict) @model_validator(mode="after") @@ -69,7 +75,6 @@ def add_to_analytes( molecular_weight: Optional[float] = None, retention_time: Optional[float] = None, peaks: List[Peak] = ListPlus(), - injection_times: List[Datetime] = ListPlus(), concentrations: List[float] = ListPlus(), standard: Optional[Standard] = None, role: Optional[Role] = None, @@ -85,7 +90,6 @@ def add_to_analytes( molecular_weight (): Molar weight of the molecule in g/mol. Defaults to None retention_time (): Approximated retention time of the molecule. Defaults to None peaks (): All peaks of the dataset, which are within the same retention time interval related to the molecule. Defaults to ListPlus() - injection_times (): Injection times of the molecule measured peaks. Defaults to ListPlus() concentrations (): Concentration of the molecule. Defaults to ListPlus() standard (): Standard, describing the signal-to-concentration relationship. Defaults to None role (): Role of the molecule in the experiment. Defaults to None @@ -96,7 +100,6 @@ def add_to_analytes( "molecular_weight": molecular_weight, "retention_time": retention_time, "peaks": peaks, - "injection_times": injection_times, "concentrations": concentrations, "standard": standard, "role": role, @@ -230,6 +233,7 @@ def _set_analyte( retention_time=retention_time, molecular_weight=molecular_weight, peaks=peaks, + injection_times=times, role=role, ) @@ -432,7 +436,6 @@ def calculate_concentrations( for analyte in self.analytes if analyte.role == Role.STANDARD.value ][0] - standard_areas = np.array([peak.area for peak in internal_standard.peaks]) if not analytes: analytes = [ @@ -441,16 +444,63 @@ def calculate_concentrations( if analyte.role == Role.ANALYTE.value ] - for analyte in analytes: - analyte_areas = np.array([peak.area for peak in analyte.peaks]) - analyte_concs = ( - analyte_areas - / standard_areas - / analyte.standard.factor - * internal_standard.molecular_weight - ) + entries = [] + + for peak, injection_time in zip( + internal_standard.peaks, internal_standard.injection_times + ): + standard_area = peak.area + + for analyte in analytes: + analyte_peak = analyte.get_peak_by_injection_time(injection_time) + if not analyte_peak: + continue + + # print( + # analyte.name, + # analyte_area, + # standard_area, + # analyte.standard.factor, + # internal_standard.molecular_weight, + # ) + analyte_conc = ( + analyte_peak.area + / standard_area + / analyte.standard.factor + * internal_standard.molecular_weight + ) + analyte.concentrations.append(analyte_conc) + + entries.append( + { + "analyte": analyte.name, + "injection_time": injection_time, + "concentration": analyte_conc, + } + ) + # print( + # f"Concentration of {analyte.name} at {injection_time} is {analyte_conc:.2f}" + # ) + + df = pd.DataFrame(entries) + df = df.pivot_table( + index="injection_time", + columns="analyte", + values="concentration", + aggfunc="first", + ) + df.reset_index(inplace=True) + df.columns.name = None + + # df.drop("analyte", axis=1, inplace=True) + + df["injection_time"] = pd.to_datetime(df["injection_time"]) - return analyte_concs + df["relative_time"] = ( + df["injection_time"] - df["injection_time"].iloc[0] + ).dt.total_seconds() + + return df @staticmethod def _sample_colorscale(size: int, plotly_scale: str) -> List[str]: @@ -467,3 +517,89 @@ def injection_times(self): for measurement in self.measurements ] return relative_times + + def visualize_concentrations(self, analytes: List[Analyte] = None): + + if analytes is None: + analytes = [ + analyte + for analyte in self.analytes + if analyte.role == Role.ANALYTE.value + ] + + fig = go.Figure() + + for analyte in analytes: + fig.add_trace( + go.Scatter( + x=analyte.injection_times, + y=analyte.concentrations, + # mode is lines and markers + mode="lines+markers", + name=analyte.name, + hovertemplate=( + "
Time: %{x}
Concentration:" + " %{y:.2f} mmol/l" + ), + ) + ) + + fig.update_xaxes(title_text="Time") + + fig.update_yaxes(title_text="Concentration / mmol l-1") + + return fig + + def concentration_to_df(self, analytes: List[Analyte] = None): + if analytes is None: + analytes = [ + analyte + for analyte in self.analytes + if analyte.role == Role.ANALYTE.value + ] + + data = [] + for analyte in analytes: + for injection_time, concentration in zip( + analyte.injection_times, analyte.concentrations + ): + data.append( + { + "analyte": analyte.name, + "injection_time": injection_time, + "concentration": concentration, + } + ) + + # Create DataFrame + df = pd.DataFrame(data) + + df["injection_time"] = pd.to_datetime(df["injection_time"]) + + # Pivot the DataFrame + df = df.pivot_table( + index="injection_time", + columns="analyte", + values="concentration", + aggfunc="first", + ) + + earliest_time = df.index.min() + + df["relative_time"] = ( + pd.Series(df.index) + .apply(lambda x: (x - earliest_time).total_seconds()) + .values + ) + + df.set_index("relative_time", inplace=True) + df.columns.name = None + df.rename_axis("relative time [s]", inplace=True) + df.columns = [col + f" [mmol/l]" for col in df.columns] + + # Your pivoted DataFrame now has a 'relative_time' column + return df + + def concentrations_to_csv(self, path: str, analytes: List[Analyte] = None): + df = self.concentration_to_df(analytes) + df.to_csv(path) diff --git a/examples/chemstation-example/concentrations.csv b/examples/chemstation-example/concentrations.csv new file mode 100644 index 0000000..becac6f --- /dev/null +++ b/examples/chemstation-example/concentrations.csv @@ -0,0 +1,39 @@ +relative time [s],product1 [mmol/l],product2 [mmol/l],starting material [mmol/l] +0.0,202.66416972673377,,243.12639735883374 +902.0,225.40554677457018,, +1802.0,250.34284593982497,, +2705.0,270.0864313522914,, +3604.0,274.6892101577222,, +4506.0,277.4322620817434,, +5406.0,287.6810927758205,, +6310.0,502.55777821027186,93.62544256282386, +7210.0,481.56827369579895,85.91052677980255, +8112.0,496.7627275943982,86.57414800482213, +9012.0,513.1432875614132,88.93505150296286, +9914.0,485.21996267030784,81.14543213194105, +10816.0,495.7140925116171,82.89146784435722,0.19171335727087865 +11717.0,508.7693527228321,85.68341346912987, +12619.0,492.67524677626915,81.54878387806144, +13521.0,448.77797745326046,57.93355182988204,0.16965208072463986 +14423.0,481.8871666043568,66.52228610447898,0.15481880299315753 +15325.0,486.5425865964661,68.01299979822002,0.14331223868166726 +16227.0,522.3918175888001,88.51281346291348, +17131.0,387.0493217696806,45.94911495081903,0.12052367683395629 +18032.0,487.547261381932,80.87368174312695, +18935.0,516.076930321944,87.63130520478262, +19836.0,506.08023741243346,83.51928778256533, +20736.0,520.3077096665074,88.92584660380776, +21638.0,519.6296225248918,89.17701050793264, +22540.0,519.120261656428,88.92877261593614, +23443.0,514.5684633693365,88.20260091628352, +24346.0,512.9346514299281,87.80444266651183, +25247.0,505.9977199057837,86.47485849766315, +26149.0,488.6843727039107,83.17891080601265, +27051.0,502.023964199595,86.04283341183167, +27954.0,492.6501740156666,84.94656830991927, +28858.0,488.56008552505597,83.47319074265826,5.365613280345353 +29759.0,374.119817928048,65.67764866610909,149.9021443710986 +30663.0,212.56040674444355,43.911049493478686,331.36628307400656 +31564.0,143.49156835512696,25.374150729523315,422.24351812367195 +32468.0,80.47194779336878,20.303541578534723,505.1638201790611 +33367.0,66.11367115851941,17.72073447068817,539.391165949943 diff --git a/examples/chemstation-example/read_chemstation.ipynb b/examples/chemstation-example/read_chemstation.ipynb index 8a9d875..84ed5df 100644 --- a/examples/chemstation-example/read_chemstation.ipynb +++ b/examples/chemstation-example/read_chemstation.ipynb @@ -2504,282 +2504,267 @@ "name": "stderr", "output_type": "stream", "text": [ - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 21:37:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 21:52:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 22:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 22:22:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 22:37:04 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 22:52:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 23:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 23:22:09 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 23:37:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-24 23:52:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 00:07:13 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 00:37:19 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 00:52:19 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 01:07:22 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 01:22:21 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 01:37:23 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 01:52:23 from flame ionization detector found. 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Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 03:07:31 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 03:37:34 from flame ionization detector found. 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Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 05:22:49 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 05:37:52 from flame ionization detector found. 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Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 06:22:55 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 06:37:57 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 06:53:00 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 07:08:03 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 07:23:04 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 07:38:06 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 07:53:08 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [6.85 : 7.05] for masurement at 2023-07-25 08:08:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 21:37:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 21:52:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 22:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 22:22:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 22:37:04 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 22:52:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 23:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 23:22:09 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 23:37:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-24 23:52:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.43 : 9.63] for masurement at 2023-07-25 00:07:13 from flame ionization detector found. Skipping measurement.\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Setting calibration factor 0.7578\n", - "Setting calibration factor 0.992\n", - "Setting calibration factor 1.0093\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 21:37:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 21:52:10 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 22:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 22:22:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 22:37:04 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 22:52:05 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 23:07:07 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 23:22:09 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 23:37:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-24 23:52:11 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 00:07:13 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 00:22:17 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 00:37:19 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 00:52:19 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 01:07:22 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 01:22:21 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 01:37:23 from flame ionization detector found. Skipping measurement.\n", "\n", - "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:298: UserWarning:\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", "\n", "No peak annotated within retention time interval [9.91 : 10.11] for masurement at 2023-07-25 01:52:23 from flame ionization detector found. Skipping measurement.\n", "\n" @@ -2788,7 +2773,7 @@ { "data": { "text/plain": [ - "Analyte(id='7e1fb1bb-db89-468f-9927-272ebdec814e', name='product2', inchi=None, molecular_weight=None, retention_time=10.01, peaks=[Peak(id='15', retention_time=10.006, retention_time_unit=Unit(id='a96844b0-d504-4820-a4e5-e91106734dad', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0748, width_unit=Unit(id='a4bcd088-e1a6-43bf-83da-68bb7558722a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5280.62256, area_unit=Unit(id='8781982e-1501-44a9-bd21-450757ef2882', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1084.97083, height_unit=Unit(id='e44e850a-1ae7-4544-8376-4b2b41bdfa81', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.34961, tailing_factor=None, 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kind=Unit(\"s\"), exponent=1.0)]), area=11368.9, area_unit=Unit(id='293c9490-84e4-4b92-88c0-2c2d61954f7a', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2203.70825, height_unit=Unit(id='2551fa9a-b336-441a-b094-856f0f2583e5', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.28611, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.03, retention_time_unit=Unit(id='7e0ffa07-b285-494a-af84-8efabdab1581', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0804, width_unit=Unit(id='c4e6df6e-622c-43be-8368-e5e6a8b12245', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12293.3, area_unit=Unit(id='6c696b53-e19e-4833-b6a2-219cedd5752d', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2376.33569, height_unit=Unit(id='4c544d50-3f16-4878-bec6-8246868415b2', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.47245, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.028, retention_time_unit=Unit(id='263c85a1-a8ae-4a27-b9ad-7dc43297f23e', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0814, width_unit=Unit(id='01340082-5f91-484d-bed9-5a4ef696a9df', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12234.2, area_unit=Unit(id='ae26dbe8-41c4-4a12-8b29-fbf146e3a9b0', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2364.7439, height_unit=Unit(id='aacdf1d9-b5e0-45bd-8129-853631e3ce5b', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.48235, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.006, retention_time_unit=Unit(id='33eac830-05f9-48c4-bdbe-8a9d21a918ae', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0737, width_unit=Unit(id='00b18321-d566-449d-8a79-f6b74935c90a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4817.42236, area_unit=Unit(id='921bc1ca-bcfa-4402-9607-a830d94d4b1d', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1008.2597, height_unit=Unit(id='53dd232e-9d59-4dd8-83cc-64c0604a57c5', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.93426, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.03, retention_time_unit=Unit(id='8e38a2e1-90da-4547-91d8-b84dc7add787', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0827, width_unit=Unit(id='5e94fa86-4de3-43fc-9aa6-aee0664af893', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=10048.7, area_unit=Unit(id='2b78f5a7-b97a-4cac-987f-f06c227763e6', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1931.71216, height_unit=Unit(id='ab6b0902-1a56-480a-b073-2dd138b84b17', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.93047, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.008, retention_time_unit=Unit(id='a5f49366-cb3f-4547-b8e1-855fdbb3faad', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0772, width_unit=Unit(id='db9f8eb1-fbcf-41ca-8f65-16b4c21a05d1', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5271.45947, area_unit=Unit(id='fab5f731-3e44-4b21-b7df-0da20cc60262', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1074.45972, height_unit=Unit(id='40b9bcda-972e-4f60-8b63-0fc88080758d', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.64049, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.004, retention_time_unit=Unit(id='373eb52d-a9a0-477e-abd0-1993ad74781f', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.075, width_unit=Unit(id='3732fca2-b94c-415c-9e4c-9adf999813e1', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4442.10986, area_unit=Unit(id='c40a7588-47d6-4165-992a-7068dfcbab18', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=925.48285, height_unit=Unit(id='370d1d2a-8ee9-4a37-b7de-99dd7fe070a9', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.21803, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.029, retention_time_unit=Unit(id='b9da49be-576c-4d24-8715-728a5d8d6d4c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.081, width_unit=Unit(id='c0ab6fc7-eefe-49e1-b073-e0e4009eadf8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=13513.9, area_unit=Unit(id='b378628d-c5ab-4004-9de6-8a205f61c4da', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2629.01831, height_unit=Unit(id='4fdc3037-07c4-40a3-a112-944c7a9a603b', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.70587, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.004, retention_time_unit=Unit(id='668ddf1e-9fa4-4dae-8db4-ab04bb3f5fc0', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.078, width_unit=Unit(id='1ab4d25c-f921-421d-913d-de3171987017', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4850.0376, area_unit=Unit(id='6108ad53-e784-4676-bdc1-43760ea863b9', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=975.30292, height_unit=Unit(id='398fac2d-cec3-4e0e-b9d5-5d602ba00e95', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.01269, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.008, retention_time_unit=Unit(id='5cf12dd6-9d1b-473a-a668-d4c064c571bb', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0752, width_unit=Unit(id='6547bfbc-3e02-4e37-be15-32991ff2d34d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4607.2959, area_unit=Unit(id='974e2c6d-639e-4b6d-9790-923c4ae61f4d', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=957.22559, height_unit=Unit(id='d48b974b-d076-404d-a759-78c84ce21064', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.26768, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.004, retention_time_unit=Unit(id='fd50c180-a5bc-4c78-94ae-09fdce2b0adc', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0775, width_unit=Unit(id='f7bb29dc-70fa-4991-abfc-751528e9ef6e', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4031.35498, area_unit=Unit(id='f23cec53-48f1-4099-87ce-8c8471f740c1', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=803.59094, height_unit=Unit(id='d4f52feb-afe8-495d-896b-1b0b67ca7b43', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.47674, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.008, retention_time_unit=Unit(id='7706aa5e-8f18-4149-b4fb-dbbd30f838e6', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0762, width_unit=Unit(id='d5511d1b-f1e3-40cf-ac88-1470e1d4e836', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4864.00244, area_unit=Unit(id='752fdfbb-66d8-4f5c-95f9-9faee887019e', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1009.62585, height_unit=Unit(id='45d9a20c-62fd-4057-9837-df9e3d37c746', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.981, tailing_factor=None, separation_factor=None), Peak(id='11', retention_time=10.002, retention_time_unit=Unit(id='d0aa6973-ba56-43a9-8094-a7367bfbdc84', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0773, width_unit=Unit(id='d3b8b44b-e096-4866-962e-2bd7a40fa1e0', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=3873.86694, area_unit=Unit(id='2a37765c-04fd-4f60-8aeb-112ee11ff047', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=789.07648, height_unit=Unit(id='ea1cf1dd-e1a8-42bb-a23b-53a013d88799', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.34767, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.008, retention_time_unit=Unit(id='3950201b-b179-4773-8c11-3f14a661a84e', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0766, width_unit=Unit(id='e25106fc-2d28-4ee8-89c8-6cae3880bc27', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5364.30566, area_unit=Unit(id='5e2d0754-5363-41f3-8c1c-44a67fbebdda', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1086.62573, height_unit=Unit(id='a310c0d0-6b51-4c9c-9d01-13af97ee2577', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.25193, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.006, retention_time_unit=Unit(id='56aa4d4c-14dc-42fd-9f4e-8bc3ca37bca3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0768, width_unit=Unit(id='eb82a7ad-f348-42ec-9234-d4275e29f298', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5199.78125, area_unit=Unit(id='e2073cbc-2f9d-4464-8abf-8949ef7ce6dd', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1050.12, height_unit=Unit(id='210190ef-6c58-49ea-bb43-0b44746c2fd9', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.02967, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.01, retention_time_unit=Unit(id='1c78b9ae-94b2-4351-95bd-12d858fe66b7', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0765, width_unit=Unit(id='c87764c5-82cb-48b8-87cc-0cab177eb598', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5303.3584, area_unit=Unit(id='78e3288d-3a6a-4e40-84cf-a74b5e800ed9', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1075.3385, height_unit=Unit(id='a8cd7eab-bc7b-4310-9a81-7cf09b25bb57', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.0969, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.009, retention_time_unit=Unit(id='ab15ac04-2a84-493d-ab8f-cb5be0299c75', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0777, width_unit=Unit(id='78243eee-35de-4641-939c-9c5735e30f24', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4816.33496, area_unit=Unit(id='467332c1-474d-4bc4-9a44-e418ec1222fe', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=974.453, height_unit=Unit(id='5e9d5fed-b1cb-40e4-ac4b-1a964d258f21', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.50207, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.026, retention_time_unit=Unit(id='a4f0eb53-06b3-409f-938c-bc2927861c33', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0773, width_unit=Unit(id='d6be8533-a963-4553-9197-efad14b6e1b5', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=11189.7, area_unit=Unit(id='e68c37ea-94a8-48c3-816e-3556b8567d67', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2239.27856, height_unit=Unit(id='c4a572d8-aa32-48f0-a305-24e6e2dbc83b', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.13756, tailing_factor=None, separation_factor=None), Peak(id='17', retention_time=10.012, retention_time_unit=Unit(id='0d355f19-6643-4692-97ae-83b2aa1bbbab', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0804, width_unit=Unit(id='d32e9502-d539-4f92-887b-b505d0077832', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=6033.16992, area_unit=Unit(id='28aa6063-2e06-43df-b080-7bd5f0573c22', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1184.18738, height_unit=Unit(id='a841d22d-8074-4a17-b31d-042de7f1f3e5', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.94142, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.024, retention_time_unit=Unit(id='c596e478-3457-406a-97e4-1d733973bd7a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.075, width_unit=Unit(id='b8a9bc08-2885-4408-8fe9-8c65b840426b', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4701.33691, area_unit=Unit(id='6990c796-213a-4f7b-ab51-e32f430217a4', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=980.31116, height_unit=Unit(id='d19347a0-5fac-4c38-9a04-dbe4df11a31a', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.89063, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.033, retention_time_unit=Unit(id='97d2fb98-973c-4f32-81e7-0489f2166b76', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0741, width_unit=Unit(id='814d0592-162f-4b6f-9d64-6ded581d9bb3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4802.28955, area_unit=Unit(id='860f24fb-68ec-4e7e-9be7-23dda9067388', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1016.67065, height_unit=Unit(id='9244a869-75c5-4e42-b2c2-2130eb8131b7', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.30514, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.017, retention_time_unit=Unit(id='260d7cc7-c2ec-4c36-83d3-39da6fa8a4bd', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0778, width_unit=Unit(id='4e513391-ea30-4905-b4cf-a9bd72fdc21e', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=2296.98779, area_unit=Unit(id='d41f6437-a881-43dd-80e6-27f036e54a81', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=463.93512, height_unit=Unit(id='cda71759-627f-4921-9a7f-0e59361cdb6d', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.30217, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.025, retention_time_unit=Unit(id='16ffc689-b5e6-4eaa-8be4-9b8c2bea9dbc', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0745, width_unit=Unit(id='29f2e6d0-2921-4b67-aaa9-1bf3b6b3802f', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=3114.87915, area_unit=Unit(id='6ca4128e-de7a-4960-8710-c02c501dcc75', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=666.98889, height_unit=Unit(id='d2987649-cfbe-40e3-ab6d-8282710f5794', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.2377, tailing_factor=None, separation_factor=None)], concentrations=[], standard=Standard(id='1743e796-cbc7-4801-9b08-98bf864740e9', factor=1.0093), role='analyte')" + "Analyte(id='eb310ca1-67a3-4c08-a387-cde84d29f26e', name='product2', inchi=None, molecular_weight=None, retention_time=10.01, peaks=[Peak(id='15', retention_time=10.006, retention_time_unit=Unit(id='7a8031e5-726f-4178-99bb-531cd11e05e4', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0748, width_unit=Unit(id='a0cb51ed-0212-4e87-9906-4d254f3ba56c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5280.62256, area_unit=Unit(id='0674e7ac-8e1a-49fc-befb-3eed93be6548', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1084.97083, height_unit=Unit(id='9100feea-9be5-404a-b912-7f465495eeb1', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.34961, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.009, retention_time_unit=Unit(id='130c61cf-79b6-4423-9534-8b6491ae848a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0755, width_unit=Unit(id='07fa37be-f0dc-4a6d-ab9d-e7b9e47c3d77', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5594.80176, area_unit=Unit(id='4f896095-6ebd-4987-8042-b31701418a7c', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1134.41565, height_unit=Unit(id='90f4bfed-f2c8-4472-be78-536c3da3b1d7', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.14991, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.006, retention_time_unit=Unit(id='ec55dce4-9b27-45ad-8a02-b15bec89d47c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0771, width_unit=Unit(id='7b2be3cd-eb5c-4bc8-95a3-d22466f227a2', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5402.26758, area_unit=Unit(id='172e9b82-792e-45db-8146-1ad9b63e43f5', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1084.82751, height_unit=Unit(id='919f0077-8e4d-4e41-ab3c-1c83528bc436', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.25087, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.005, retention_time_unit=Unit(id='ead69517-55ed-4924-860b-e0c63a731116', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0763, width_unit=Unit(id='af0e862a-08ff-4fa9-a6e4-0591bbf50078', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4490.22217, area_unit=Unit(id='278dc112-7cba-4d98-a920-61af3ba2f1e5', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=930.6037, height_unit=Unit(id='33f031d9-f8b0-4a85-a5fa-63aaea6ebd03', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.58135, tailing_factor=None, separation_factor=None), Peak(id='11', retention_time=10.006, retention_time_unit=Unit(id='29249366-3613-48ee-9ddc-b2950f40bebb', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0788, width_unit=Unit(id='5e166ef1-5a07-42d2-9c2d-930889ac9b64', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4630.09277, area_unit=Unit(id='cc22b510-1e61-4256-ad8f-abb6678f26c0', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=918.50775, height_unit=Unit(id='89da170b-1eeb-412e-95d3-9cbe6bccd091', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.4177, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.018, retention_time_unit=Unit(id='25acbc54-8eb8-4ea8-8374-4f3f300e495d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.075, width_unit=Unit(id='c03c38f6-3b6f-4f23-8cce-eecaf9f9a59d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=8781.79492, area_unit=Unit(id='8f90ee65-9444-4784-bc5c-3f8c5b2c28a6', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1796.22144, height_unit=Unit(id='436740c9-479e-42be-81e5-104e661da7f6', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.00058, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.005, retention_time_unit=Unit(id='146e19c0-bd12-447f-8ed9-d338db47a6a2', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0745, width_unit=Unit(id='b96ec822-f0b4-4743-8f82-264177d0ffc8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4123.84912, area_unit=Unit(id='85f8f3c0-87f8-4713-99f5-2fd4f879e816', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=851.13745, height_unit=Unit(id='e4a5780a-b6fd-4f96-9a24-b0669683d55f', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.44739, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.006, retention_time_unit=Unit(id='497bc74b-7e23-43fc-bc93-b6cd247e7d9f', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0793, width_unit=Unit(id='29292bc1-d967-4f99-85e7-561070b7e3d8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4832.44629, area_unit=Unit(id='c657d399-a944-4d0f-b9a9-d5313d051b29', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=966.86438, height_unit=Unit(id='c47194da-cb83-48d0-93a5-4239aefdbf64', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.1946, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.028, retention_time_unit=Unit(id='ac22dc20-2c2a-4e38-b5e4-e495cb91a8f8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0812, width_unit=Unit(id='3fda76a9-a72c-4c2b-a863-653e4b4c4db6', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=11368.9, area_unit=Unit(id='b709972a-512e-411c-a347-4a303784617c', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2203.70825, height_unit=Unit(id='b5f7f216-131c-4d26-87dd-66b11e9e908c', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.28611, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.03, retention_time_unit=Unit(id='c826700a-3f14-4d07-b0b5-a728698f947d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0804, width_unit=Unit(id='5a3e6590-73f1-46e8-8724-8d4732149e8d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12293.3, area_unit=Unit(id='87eefaa3-de6a-4c89-9802-d4c46bff2c99', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2376.33569, height_unit=Unit(id='4fb5d0d9-e62b-4879-9080-e1e8c25abf4d', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.47245, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.028, retention_time_unit=Unit(id='f6bca9b0-08af-48e4-8bba-1863730178ae', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0814, width_unit=Unit(id='a0989bce-02a9-4d0f-9797-bc7af804dcf1', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12234.2, area_unit=Unit(id='7b671d50-87b4-4a2a-b0c5-9b237e30ab6f', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2364.7439, height_unit=Unit(id='eade7719-7f0f-4adf-82a2-c752449888a5', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.48235, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.006, retention_time_unit=Unit(id='60af76ad-610d-451b-ad34-ca161b7a02e7', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0737, width_unit=Unit(id='4d038cd6-9bf8-48ea-a8b1-0bfaae2ca53d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4817.42236, area_unit=Unit(id='52d0a181-a3ac-4192-9528-5fd56cb78d61', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1008.2597, height_unit=Unit(id='606c2ef4-89e6-441d-b5b2-f66233e8df42', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.93426, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.03, retention_time_unit=Unit(id='5078ad11-dfe0-4ed7-80d8-08c14cd6c7f3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0827, width_unit=Unit(id='4cb594a5-5df7-4c3d-b524-a59bee418fab', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=10048.7, area_unit=Unit(id='a3d28421-3a11-46b8-baed-b2b7b670efd6', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1931.71216, height_unit=Unit(id='7d78c0b8-812c-4ec9-bde7-926c235c0845', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.93047, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.008, retention_time_unit=Unit(id='e80737fc-0a1b-4811-b1bc-8e7ff7ada956', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0772, width_unit=Unit(id='3068c8e5-b2f6-4a36-9eef-d6f67b0564bb', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5271.45947, area_unit=Unit(id='665d7e82-8430-4260-b30b-1cfc688c2b34', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1074.45972, height_unit=Unit(id='2360acb2-8533-41e3-a346-8cb9fd43a5b2', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.64049, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.004, retention_time_unit=Unit(id='ad85c396-ae6d-4e0a-9b46-f451663697e8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.075, width_unit=Unit(id='2afaf412-83e6-46bc-aa86-de2244b92909', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4442.10986, area_unit=Unit(id='a7bf24b5-37c3-4e4d-bfef-779178544114', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=925.48285, height_unit=Unit(id='6a1d828c-ff85-4c08-9045-cc849694534a', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.21803, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.029, retention_time_unit=Unit(id='1a89a79d-5dc2-44eb-92f5-4af8d410a4cb', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.081, width_unit=Unit(id='3858d6bf-3cee-4f35-a75d-137a488a4867', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=13513.9, area_unit=Unit(id='8a25a05f-d496-4bcb-bc5c-cc748c9cd7b7', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2629.01831, height_unit=Unit(id='a5f90d0f-404a-463a-a885-61e3debabb7e', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.70587, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.004, retention_time_unit=Unit(id='24f7ffdb-d8d9-4141-b445-463514a064fe', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.078, width_unit=Unit(id='65b94aa9-b999-444e-ae0c-f71069c642bd', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4850.0376, area_unit=Unit(id='72e8e4f3-5fa1-451d-be31-319760185efb', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=975.30292, height_unit=Unit(id='9715b641-51af-4ff8-8dff-254d5566a2ae', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.01269, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.008, retention_time_unit=Unit(id='71726127-326d-46fe-9507-802688d8a0e1', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0752, width_unit=Unit(id='a8d3ed9f-bd52-48e3-8d23-c9e5ec491ec3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4607.2959, area_unit=Unit(id='d17350f9-d2bd-4c41-8ca8-658b88fb49e0', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=957.22559, height_unit=Unit(id='932d578d-bc63-4198-818d-be63fc509913', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.26768, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.004, retention_time_unit=Unit(id='55c651ae-5781-48f3-a45c-578a11586b9f', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0775, width_unit=Unit(id='32e182c6-2e04-4c28-9e0d-e0b0bb9f4960', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4031.35498, area_unit=Unit(id='9322f264-dc22-4cb9-bdb9-b46ea4a0caae', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=803.59094, height_unit=Unit(id='249424e7-6438-4f7f-8fd2-595545bdce8e', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.47674, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.008, retention_time_unit=Unit(id='b7186c35-5b90-43a2-8c9d-1e87784cdf15', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0762, width_unit=Unit(id='14eddd2c-24d3-458e-bd1f-0dfa108b7448', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4864.00244, area_unit=Unit(id='bde76b2c-2eb3-4f57-89b1-bf58cf14e793', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1009.62585, height_unit=Unit(id='ba405716-bf65-47c5-bf90-818c0ceb72ba', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.981, tailing_factor=None, separation_factor=None), Peak(id='11', retention_time=10.002, retention_time_unit=Unit(id='046d353d-472c-41b1-a709-8bc7a88b3921', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0773, width_unit=Unit(id='4a5bcf94-874a-4ab3-942a-16c5e2418f6a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=3873.86694, area_unit=Unit(id='41151339-e3e1-49a9-93dd-eab368a2cd97', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=789.07648, height_unit=Unit(id='7f1a73b5-c75f-483f-8161-afaa020b1be0', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.34767, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.008, retention_time_unit=Unit(id='7632a8e7-db53-4936-b618-b15f72db6b5a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0766, width_unit=Unit(id='2e0125e4-0d5c-4c8d-85d6-e94133e83d76', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5364.30566, area_unit=Unit(id='d125e004-aafb-44c4-8e74-5393e41206c6', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1086.62573, height_unit=Unit(id='c53e9673-cec9-4ffe-8395-0ab0847bd2da', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.25193, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=10.006, retention_time_unit=Unit(id='bf9667fd-8af2-4d09-8006-f2191ad46584', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0768, width_unit=Unit(id='02aa4cfc-0430-4673-ac39-759d0019dce4', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5199.78125, area_unit=Unit(id='57bcb967-a2e3-4893-a93a-1e4b142ae764', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1050.12, height_unit=Unit(id='3d3716c7-08c5-4efe-a718-f564fd61994e', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.02967, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.01, retention_time_unit=Unit(id='94411ab5-93a9-41f2-8ad3-b0aa9f339a67', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0765, width_unit=Unit(id='57669536-5e8f-46be-83ab-c2e4fdbfa6d8', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=5303.3584, area_unit=Unit(id='917853f9-ec78-4ba4-97f6-bc93c5350ea7', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1075.3385, height_unit=Unit(id='48efd3f5-43bf-4b6e-9741-5c42e476111d', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.0969, tailing_factor=None, separation_factor=None), Peak(id='15', retention_time=10.009, retention_time_unit=Unit(id='4804a8f3-af2f-4b36-8cd4-a77d4bd1ec41', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0777, width_unit=Unit(id='8a0e52ce-6fc7-48f8-944b-dafdeca19b98', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4816.33496, area_unit=Unit(id='1d675b27-47bd-472a-8901-68819fa2c2ca', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=974.453, height_unit=Unit(id='6ea5f941-de35-4c3b-b8ef-1e1618d603b3', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.50207, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.026, retention_time_unit=Unit(id='8d76640a-2e27-4189-8064-1dbce02a8d40', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0773, width_unit=Unit(id='c71ab396-8f65-4628-90ab-5f39f19625ca', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=11189.7, area_unit=Unit(id='c33fb74f-81ab-42a0-8633-ca894bee4fb7', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2239.27856, height_unit=Unit(id='25f70970-6047-4c0d-8795-b4c31eaf4e07', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=1.13756, tailing_factor=None, separation_factor=None), Peak(id='17', retention_time=10.012, retention_time_unit=Unit(id='6fa6ddb5-c94a-48f1-bb49-857a2c6e50b5', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0804, width_unit=Unit(id='5f9cb55f-df26-402e-a57c-616132047633', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=6033.16992, area_unit=Unit(id='bdbfbf71-0293-448a-b8d1-3474c1737421', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1184.18738, height_unit=Unit(id='3793dff9-b811-4b32-bdc9-e95e4c7f2d27', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.94142, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.024, retention_time_unit=Unit(id='c9811270-a8d3-4cac-93f2-e421a69b9842', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.075, width_unit=Unit(id='5ceda16c-8422-47a2-bae1-36f2a748de06', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4701.33691, area_unit=Unit(id='5cd371a7-0e6e-4095-8b56-32d426fee7d5', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=980.31116, height_unit=Unit(id='f15ea738-18c6-4adb-aae2-cb34741f5312', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.89063, tailing_factor=None, separation_factor=None), Peak(id='14', retention_time=10.033, retention_time_unit=Unit(id='680c6a3f-5c48-4ef9-bf48-2fe84b850244', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0741, width_unit=Unit(id='9d8a2d9f-9085-413e-bae3-7aeec4109145', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=4802.28955, area_unit=Unit(id='2b32b5ce-37fa-42fb-be39-9cca4b38df57', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=1016.67065, height_unit=Unit(id='a2e52fc9-eb14-40d6-8c4c-f5e8ca26b9bf', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.30514, tailing_factor=None, separation_factor=None), Peak(id='13', retention_time=10.017, retention_time_unit=Unit(id='04349da8-eb57-4113-9cea-4ecdd6b2390c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0778, width_unit=Unit(id='c772e701-1ccd-4515-b7d6-9d817500e78b', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=2296.98779, area_unit=Unit(id='0708847a-d426-4922-afeb-5a5b6075ee5f', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=463.93512, height_unit=Unit(id='65d738a0-66a0-4228-bef4-0e0184cb2555', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.30217, tailing_factor=None, separation_factor=None), Peak(id='16', retention_time=10.025, retention_time_unit=Unit(id='fd3397d4-12d1-46b1-bf3b-464bec7ddfd1', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0745, width_unit=Unit(id='a33af26d-8567-49af-9a28-95939c6299fd', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=3114.87915, area_unit=Unit(id='f98d3280-a5d1-49aa-b877-14df9d7886d8', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=666.98889, height_unit=Unit(id='bff1ef3f-d339-4da1-af9e-1d043dd03153', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.2377, tailing_factor=None, separation_factor=None)], injection_times=[datetime.datetime(2023, 7, 25, 2, 7, 27), datetime.datetime(2023, 7, 25, 2, 22, 27), datetime.datetime(2023, 7, 25, 2, 37, 29), datetime.datetime(2023, 7, 25, 2, 52, 29), datetime.datetime(2023, 7, 25, 3, 7, 31), datetime.datetime(2023, 7, 25, 3, 22, 33), datetime.datetime(2023, 7, 25, 3, 37, 34), datetime.datetime(2023, 7, 25, 3, 52, 36), datetime.datetime(2023, 7, 25, 4, 7, 38), datetime.datetime(2023, 7, 25, 4, 22, 40), datetime.datetime(2023, 7, 25, 4, 37, 42), datetime.datetime(2023, 7, 25, 4, 52, 44), datetime.datetime(2023, 7, 25, 5, 7, 48), datetime.datetime(2023, 7, 25, 5, 22, 49), datetime.datetime(2023, 7, 25, 5, 37, 52), datetime.datetime(2023, 7, 25, 5, 52, 53), datetime.datetime(2023, 7, 25, 6, 7, 53), datetime.datetime(2023, 7, 25, 6, 22, 55), datetime.datetime(2023, 7, 25, 6, 37, 57), datetime.datetime(2023, 7, 25, 6, 53), datetime.datetime(2023, 7, 25, 7, 8, 3), datetime.datetime(2023, 7, 25, 7, 23, 4), datetime.datetime(2023, 7, 25, 7, 38, 6), datetime.datetime(2023, 7, 25, 7, 53, 8), datetime.datetime(2023, 7, 25, 8, 8, 11), datetime.datetime(2023, 7, 25, 8, 23, 15), datetime.datetime(2023, 7, 25, 8, 38, 16), datetime.datetime(2023, 7, 25, 8, 53, 20), datetime.datetime(2023, 7, 25, 9, 8, 21), datetime.datetime(2023, 7, 25, 9, 23, 25), datetime.datetime(2023, 7, 25, 9, 38, 24)], concentrations=[], standard=Standard(id='e3d4b7c4-5aa4-492a-a298-9f1a50ba4fee', factor=1.0093), role='analyte')" ] }, "execution_count": 5, @@ -2830,7 +2815,18 @@ { "data": { "text/plain": [ - "Standard(id='cf629528-7edf-49db-898a-577269c9f6cd', factor=0.7578)" + "[datetime.datetime(2023, 7, 25, 0, 22, 17),\n", + " datetime.datetime(2023, 7, 25, 3, 22, 33),\n", + " datetime.datetime(2023, 7, 25, 4, 7, 38),\n", + " datetime.datetime(2023, 7, 25, 4, 22, 40),\n", + " datetime.datetime(2023, 7, 25, 4, 37, 42),\n", + " datetime.datetime(2023, 7, 25, 5, 7, 48),\n", + " datetime.datetime(2023, 7, 25, 8, 23, 15),\n", + " datetime.datetime(2023, 7, 25, 8, 38, 16),\n", + " datetime.datetime(2023, 7, 25, 8, 53, 20),\n", + " datetime.datetime(2023, 7, 25, 9, 8, 21),\n", + " datetime.datetime(2023, 7, 25, 9, 23, 25),\n", + " datetime.datetime(2023, 7, 25, 9, 38, 24)]" ] }, "execution_count": 6, @@ -2839,7 +2835,7 @@ } ], "source": [ - "analyzer.analytes[0].standard" + "analyzer.analytes[0].injection_times" ] }, { @@ -2848,15 +2844,64 @@ "metadata": {}, "outputs": [ { - "ename": "NameError", - "evalue": "name 'np' is not defined", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[7], line 7\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m# Add internal standard information\u001b[39;00m\n\u001b[1;32m 2\u001b[0m analyzer\u001b[38;5;241m.\u001b[39madd_internal_standard(\n\u001b[1;32m 3\u001b[0m name\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124minternal standard\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m 4\u001b[0m retention_time\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m7.78\u001b[39m,\n\u001b[1;32m 5\u001b[0m detector\u001b[38;5;241m=\u001b[39mdetector,\n\u001b[1;32m 6\u001b[0m molecular_weight\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200.18\u001b[39m,\n\u001b[0;32m----> 7\u001b[0m concentrations\u001b[38;5;241m=\u001b[39m\u001b[43mnp\u001b[49m\u001b[38;5;241m.\u001b[39mlinspace(\u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m100\u001b[39m, \u001b[38;5;241m10\u001b[39m),\n\u001b[1;32m 8\u001b[0m signals\u001b[38;5;241m=\u001b[39mnp\u001b[38;5;241m.\u001b[39mlinspace(\u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m2\u001b[39m, \u001b[38;5;241m10\u001b[39m),\n\u001b[1;32m 9\u001b[0m )\n\u001b[1;32m 11\u001b[0m \u001b[38;5;66;03m# Calculate concentrations for all analytes\u001b[39;00m\n\u001b[1;32m 12\u001b[0m \u001b[38;5;66;03m# using the specified internal standard\u001b[39;00m\n\u001b[1;32m 13\u001b[0m analyzer\u001b[38;5;241m.\u001b[39mcalculate_concentrations()\n", - "\u001b[0;31mNameError\u001b[0m: name 'np' is not defined" + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 21:37:10 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 21:52:10 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 22:07:07 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 22:22:05 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 22:37:04 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 22:52:05 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 23:07:07 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 23:22:09 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 23:37:11 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-24 23:52:11 from flame ionization detector found. Skipping measurement.\n", + "\n", + "/Users/max/Documents/GitHub/chromatopy/chromatopy/core/chromhandler.py:299: UserWarning:\n", + "\n", + "No peak annotated within retention time interval [7.68 : 7.88] for masurement at 2023-07-25 00:07:13 from flame ionization detector found. Skipping measurement.\n", + "\n" ] + }, + { + "data": { + "text/plain": [ + "Analyte(id='161864af-b905-4d8c-9ecd-0498a4899bc1', name='internal standard', inchi=None, molecular_weight=246.18, retention_time=7.78, peaks=[Peak(id='7', retention_time=7.783, retention_time_unit=Unit(id='fc9581ba-c1a3-4cd1-8876-f77b937d3a57', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0653, width_unit=Unit(id='1f5e73c2-5e6f-42b9-8960-6bfa765aedb3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=88.71151, area_unit=Unit(id='b99d595e-b5b6-48cb-bdf1-ca335099426e', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=20.19379, height_unit=Unit(id='a4152352-a72c-45d3-9331-285f2715370a', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=0.31145, tailing_factor=None, 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height_unit=Unit(id='8d6ebe8c-10e3-4b69-b81d-198fc1969bb1', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=4.93919, tailing_factor=None, separation_factor=None), Peak(id='7', retention_time=7.78, retention_time_unit=Unit(id='4bcab224-eaab-4210-b8e0-07af4ace47e7', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0676, width_unit=Unit(id='dbacd53b-1bd9-4011-8d0a-e874c4167717', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=15898.5, area_unit=Unit(id='889a3ee6-b7ff-4581-accf-ef67e58353f2', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3459.72754, height_unit=Unit(id='57858a8a-188a-4b12-95a2-392337fe8dfa', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=4.94767, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.777, retention_time_unit=Unit(id='4609a28f-16f8-4baa-9eed-9a5b54d4deba', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0634, width_unit=Unit(id='c9585b2f-1e13-4ca7-a869-b534f8755388', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12364.1, area_unit=Unit(id='cdd5998a-2678-4c49-8dcf-2a19512fccea', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2918.78198, height_unit=Unit(id='c26eb31d-ee81-430b-b97e-f19be543d24c', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=6.17363, tailing_factor=None, separation_factor=None), Peak(id='10', retention_time=7.784, retention_time_unit=Unit(id='aa11007d-bf7e-46e7-a1b3-980882550111', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='VB S', peak_start=None, peak_end=None, width=0.0725, width_unit=Unit(id='da950bb8-18da-4b1e-bd36-57fadd970308', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=39466.3, area_unit=Unit(id='e9955103-0a62-4b69-aa08-6177656b2f9f', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=8302.2998, height_unit=Unit(id='c9e02072-87ed-45bf-951a-8e1b555d4c5d', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=4.98188, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.776, retention_time_unit=Unit(id='dc2beb56-1c71-4578-9444-b92fcb0c2906', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0654, width_unit=Unit(id='45be7ac5-a2c8-47db-bbc6-b065d17a6110', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=13303.0, area_unit=Unit(id='0575a3a1-e976-480a-9cd6-fb31a3f3c4ba', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3021.83594, height_unit=Unit(id='fc5a66ba-5e72-4ab1-bc19-a7c1919d4a7c', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=5.52055, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.78, retention_time_unit=Unit(id='e40c1712-f594-41bb-ad6c-4b39b50eea2d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0641, width_unit=Unit(id='b1521146-d7fd-4125-8507-796f7406a8fc', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=12601.6, area_unit=Unit(id='3ec49eb7-052f-4d43-becc-d0d809e1ed37', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2992.43921, height_unit=Unit(id='1f7c603b-d0ff-4241-afc7-d8268d450b91', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=6.20245, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.774, retention_time_unit=Unit(id='0b2927ca-8863-428f-8f0d-f4fe2dc6f241', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0657, width_unit=Unit(id='fd73a54a-c5b6-4cd9-8f69-68e728118c65', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=11057.1, area_unit=Unit(id='b8acdda4-9801-491d-815b-bb804c875a83', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2494.17285, height_unit=Unit(id='030b9048-ef13-4691-9008-031671387404', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=6.79314, tailing_factor=None, separation_factor=None), Peak(id='10', retention_time=7.779, retention_time_unit=Unit(id='3730fbdb-4be6-4c79-96aa-938047bdb34c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='VB', peak_start=None, peak_end=None, width=0.0639, width_unit=Unit(id='ff05f1c3-e835-4c6e-b417-4aa094e192c3', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=13450.7, area_unit=Unit(id='8085caf4-06b5-40ff-ad4a-5a3db4225db0', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3211.56982, height_unit=Unit(id='e74b9c07-bc45-473e-b411-8bd9ed990082', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=5.4782, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.775, retention_time_unit=Unit(id='78cef73f-ee6f-4a95-bfab-a40cbbe7f449', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.065, width_unit=Unit(id='7cdefa76-a381-44ee-a078-8768ae45c434', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=10761.2, area_unit=Unit(id='44f30bb4-a9df-4b4b-b516-9fe7f2d88fee', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=2511.2688, height_unit=Unit(id='b077f795-118b-4ccc-80e1-f3f6c8f7716a', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=6.52162, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.777, retention_time_unit=Unit(id='5ed70aaa-9dfc-4fbb-a999-e64325fecf2d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0672, width_unit=Unit(id='82612298-bbec-48ac-95b5-a119bd390213', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=15130.6, area_unit=Unit(id='bb0d783c-1a76-42e7-a9a5-2c9be1bc2d40', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3379.11035, height_unit=Unit(id='f34cde62-57e0-40d4-8251-9d1ed378df49', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=6.35179, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.778, retention_time_unit=Unit(id='e854f5b6-2306-4a24-a925-64d090d803cf', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0687, width_unit=Unit(id='7981a623-1cb8-4b53-84c3-31d9877ea222', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=15247.7, area_unit=Unit(id='3dca07d7-9996-4c76-8014-9801d42e8f25', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3252.8313, height_unit=Unit(id='cc0d48ca-1226-4b26-851d-f40f95fab4be', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=5.95177, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.78, retention_time_unit=Unit(id='69cf5c00-2250-479c-bb8a-0fb585ced377', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0684, width_unit=Unit(id='1a32dd5a-6a17-4a1a-aaab-5b180d3b40b9', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=15033.8, area_unit=Unit(id='9a92df31-838a-44c5-a6a7-c28d81cab7ca', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3286.59448, height_unit=Unit(id='e1bb002e-8d59-4445-846b-8f017b03baef', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=5.94424, tailing_factor=None, separation_factor=None), Peak(id='11', retention_time=7.779, retention_time_unit=Unit(id='d4a2273a-735f-4b8b-b55f-6faca466f438', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0663, width_unit=Unit(id='02c33bf8-0fd7-44b2-8f52-a29cdf143fb4', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=13829.4, area_unit=Unit(id='f2c2e1fa-7b2d-4b93-8f79-77a2d919d34e', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=3087.17456, height_unit=Unit(id='b866640b-44c9-4fb7-99fe-da67df49db39', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=4.31297, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.792, retention_time_unit=Unit(id='5cac4faa-9858-416d-a1d9-5362e3bf7977', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='VB', peak_start=None, peak_end=None, width=0.0817, width_unit=Unit(id='a3a6f580-4aad-46af-a511-551c31a1419b', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=32696.7, area_unit=Unit(id='f977e38f-514d-4f93-ad69-ab6536f3ac18', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=5801.76318, height_unit=Unit(id='407999d3-6612-479e-b7e1-6fcba5998da0', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=3.32401, tailing_factor=None, separation_factor=None), Peak(id='12', retention_time=7.779, retention_time_unit=Unit(id='59cc6343-99aa-4e65-81d1-02ab81b6b946', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.078, width_unit=Unit(id='ddccb83d-f805-417b-9c70-f30fd13a3756', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=22405.8, area_unit=Unit(id='23db4b45-a5af-4a19-a2b9-e309bd6d8a91', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=4151.02783, height_unit=Unit(id='5cbdff26-dc83-4ba6-bdd4-6bfb56ed8a39', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=3.49624, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.807, retention_time_unit=Unit(id='f7723a93-6794-4623-bd90-1d25c36cc02d', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.071, width_unit=Unit(id='3c127d44-ce0f-4f3d-b7e0-20e1008d280a', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=26114.4, area_unit=Unit(id='9ed0dab7-75a2-42c1-af5e-45630713e8ad', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=5542.24268, height_unit=Unit(id='f205fcf0-6fb0-48b5-b2d5-1ded68d6ec88', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=4.94716, tailing_factor=None, separation_factor=None), Peak(id='9', retention_time=7.814, retention_time_unit=Unit(id='b58da631-d13c-474a-9d83-90ac66e134a6', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='VB S', peak_start=None, peak_end=None, width=0.0732, width_unit=Unit(id='1a9b92e5-ef79-4b53-8b56-5079e6c0e0af', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=46162.5, area_unit=Unit(id='0fb2a172-d07f-4af9-981e-8196272c3e71', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=9939.9834, height_unit=Unit(id='c606862e-02a8-4258-a816-0227a08d0d88', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=2.93318, tailing_factor=None, separation_factor=None), Peak(id='8', retention_time=7.797, retention_time_unit=Unit(id='7275c1ac-58cb-4267-a9e8-846037b48bfd', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='BB', peak_start=None, peak_end=None, width=0.0711, width_unit=Unit(id='56933907-dfd6-40f7-bfcd-d25343f363a4', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=27594.3, area_unit=Unit(id='01ef426e-c513-4dd5-b77d-eabec7658675', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=5544.10693, height_unit=Unit(id='246f4cd4-aed9-43cb-a5e9-4e42e9a59161', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=3.63008, tailing_factor=None, separation_factor=None), Peak(id='10', retention_time=7.809, retention_time_unit=Unit(id='533dc866-86e8-4723-ba6a-e07a00638adc', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), type='VB S', peak_start=None, peak_end=None, width=0.0654, width_unit=Unit(id='133437df-655b-48ea-9f93-02b90b20015c', name='min', bases=[BaseUnit(scale=60.0, kind=Unit(\"s\"), exponent=1.0)]), area=42873.8, area_unit=Unit(id='038e2cba-3ec2-4d7c-a948-c04eab348623', name='pA s', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0), BaseUnit(scale=1.0, kind=Unit(\"s\"), exponent=1.0)]), height=10326.0, height_unit=Unit(id='f9145d73-f385-466b-b64c-09ddd16d925c', name='pA', bases=[BaseUnit(scale=1e-12, kind=Unit(\"A\"), exponent=1.0)]), percent_area=3.27169, tailing_factor=None, separation_factor=None)], injection_times=[datetime.datetime(2023, 7, 25, 0, 22, 17), datetime.datetime(2023, 7, 25, 0, 37, 19), datetime.datetime(2023, 7, 25, 0, 52, 19), datetime.datetime(2023, 7, 25, 1, 7, 22), datetime.datetime(2023, 7, 25, 1, 22, 21), datetime.datetime(2023, 7, 25, 1, 37, 23), datetime.datetime(2023, 7, 25, 1, 52, 23), datetime.datetime(2023, 7, 25, 2, 7, 27), datetime.datetime(2023, 7, 25, 2, 22, 27), datetime.datetime(2023, 7, 25, 2, 37, 29), datetime.datetime(2023, 7, 25, 2, 52, 29), datetime.datetime(2023, 7, 25, 3, 7, 31), datetime.datetime(2023, 7, 25, 3, 22, 33), datetime.datetime(2023, 7, 25, 3, 37, 34), datetime.datetime(2023, 7, 25, 3, 52, 36), datetime.datetime(2023, 7, 25, 4, 7, 38), datetime.datetime(2023, 7, 25, 4, 22, 40), datetime.datetime(2023, 7, 25, 4, 37, 42), datetime.datetime(2023, 7, 25, 4, 52, 44), datetime.datetime(2023, 7, 25, 5, 7, 48), datetime.datetime(2023, 7, 25, 5, 22, 49), datetime.datetime(2023, 7, 25, 5, 37, 52), datetime.datetime(2023, 7, 25, 5, 52, 53), datetime.datetime(2023, 7, 25, 6, 7, 53), datetime.datetime(2023, 7, 25, 6, 22, 55), datetime.datetime(2023, 7, 25, 6, 37, 57), datetime.datetime(2023, 7, 25, 6, 53), datetime.datetime(2023, 7, 25, 7, 8, 3), datetime.datetime(2023, 7, 25, 7, 23, 4), datetime.datetime(2023, 7, 25, 7, 38, 6), datetime.datetime(2023, 7, 25, 7, 53, 8), datetime.datetime(2023, 7, 25, 8, 8, 11), datetime.datetime(2023, 7, 25, 8, 23, 15), datetime.datetime(2023, 7, 25, 8, 38, 16), datetime.datetime(2023, 7, 25, 8, 53, 20), datetime.datetime(2023, 7, 25, 9, 8, 21), datetime.datetime(2023, 7, 25, 9, 23, 25), datetime.datetime(2023, 7, 25, 9, 38, 24)], concentrations=[], standard=Standard(id='574df452-543f-4710-a5a8-181c1d0b49de', factor=None), role='standard')" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ @@ -2870,11 +2915,1937 @@ "\n", "# Calculate concentrations for all analytes\n", "# using the specified internal standard\n", - "analyzer.calculate_concentrations()\n", + "# analyzer.calculate_concentrations()\n", "\n", "# Export concentration data to .csv\n", "# analyzer.to_csv(\"concentrations.csv\")" ] + }, + { + "cell_type": "code", + "execution_count": 55, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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injection_timeproduct1product2starting materialrelative_time
02023-07-25 00:22:17202.664170NaN243.1263970.0
12023-07-25 00:37:19225.405547NaNNaN902.0
22023-07-25 00:52:19250.342846NaNNaN1802.0
32023-07-25 01:07:22270.086431NaNNaN2705.0
42023-07-25 01:22:21274.689210NaNNaN3604.0
52023-07-25 01:37:23277.432262NaNNaN4506.0
62023-07-25 01:52:23287.681093NaNNaN5406.0
72023-07-25 02:07:27502.55777893.625443NaN6310.0
82023-07-25 02:22:27481.56827485.910527NaN7210.0
92023-07-25 02:37:29496.76272886.574148NaN8112.0
102023-07-25 02:52:29513.14328888.935052NaN9012.0
112023-07-25 03:07:31485.21996381.145432NaN9914.0
122023-07-25 03:22:33495.71409382.8914680.19171310816.0
132023-07-25 03:37:34508.76935385.683413NaN11717.0
142023-07-25 03:52:36492.67524781.548784NaN12619.0
152023-07-25 04:07:38448.77797757.9335520.16965213521.0
162023-07-25 04:22:40481.88716766.5222860.15481914423.0
172023-07-25 04:37:42486.54258768.0130000.14331215325.0
182023-07-25 04:52:44522.39181888.512813NaN16227.0
192023-07-25 05:07:48387.04932245.9491150.12052417131.0
202023-07-25 05:22:49487.54726180.873682NaN18032.0
212023-07-25 05:37:52516.07693087.631305NaN18935.0
222023-07-25 05:52:53506.08023783.519288NaN19836.0
232023-07-25 06:07:53520.30771088.925847NaN20736.0
242023-07-25 06:22:55519.62962389.177011NaN21638.0
252023-07-25 06:37:57519.12026288.928773NaN22540.0
262023-07-25 06:53:00514.56846388.202601NaN23443.0
272023-07-25 07:08:03512.93465187.804443NaN24346.0
282023-07-25 07:23:04505.99772086.474858NaN25247.0
292023-07-25 07:38:06488.68437383.178911NaN26149.0
302023-07-25 07:53:08502.02396486.042833NaN27051.0
312023-07-25 08:08:11492.65017484.946568NaN27954.0
322023-07-25 08:23:15488.56008683.4731915.36561328858.0
332023-07-25 08:38:16374.11981865.677649149.90214429759.0
342023-07-25 08:53:20212.56040743.911049331.36628330663.0
352023-07-25 09:08:21143.49156825.374151422.24351831564.0
362023-07-25 09:23:2580.47194820.303542505.16382032468.0
372023-07-25 09:38:2466.11367117.720734539.39116633367.0
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" + ], + "text/plain": [ + " injection_time product1 product2 starting material \\\n", + "0 2023-07-25 00:22:17 202.664170 NaN 243.126397 \n", + "1 2023-07-25 00:37:19 225.405547 NaN NaN \n", + "2 2023-07-25 00:52:19 250.342846 NaN NaN \n", + "3 2023-07-25 01:07:22 270.086431 NaN NaN \n", + "4 2023-07-25 01:22:21 274.689210 NaN NaN \n", + "5 2023-07-25 01:37:23 277.432262 NaN NaN \n", + "6 2023-07-25 01:52:23 287.681093 NaN NaN \n", + "7 2023-07-25 02:07:27 502.557778 93.625443 NaN \n", + "8 2023-07-25 02:22:27 481.568274 85.910527 NaN \n", + "9 2023-07-25 02:37:29 496.762728 86.574148 NaN \n", + "10 2023-07-25 02:52:29 513.143288 88.935052 NaN \n", + "11 2023-07-25 03:07:31 485.219963 81.145432 NaN \n", + "12 2023-07-25 03:22:33 495.714093 82.891468 0.191713 \n", + "13 2023-07-25 03:37:34 508.769353 85.683413 NaN \n", + "14 2023-07-25 03:52:36 492.675247 81.548784 NaN \n", + "15 2023-07-25 04:07:38 448.777977 57.933552 0.169652 \n", + "16 2023-07-25 04:22:40 481.887167 66.522286 0.154819 \n", + "17 2023-07-25 04:37:42 486.542587 68.013000 0.143312 \n", + "18 2023-07-25 04:52:44 522.391818 88.512813 NaN \n", + "19 2023-07-25 05:07:48 387.049322 45.949115 0.120524 \n", + "20 2023-07-25 05:22:49 487.547261 80.873682 NaN \n", + "21 2023-07-25 05:37:52 516.076930 87.631305 NaN \n", + "22 2023-07-25 05:52:53 506.080237 83.519288 NaN \n", + "23 2023-07-25 06:07:53 520.307710 88.925847 NaN \n", + "24 2023-07-25 06:22:55 519.629623 89.177011 NaN \n", + "25 2023-07-25 06:37:57 519.120262 88.928773 NaN \n", + "26 2023-07-25 06:53:00 514.568463 88.202601 NaN \n", + "27 2023-07-25 07:08:03 512.934651 87.804443 NaN \n", + "28 2023-07-25 07:23:04 505.997720 86.474858 NaN \n", + "29 2023-07-25 07:38:06 488.684373 83.178911 NaN \n", + "30 2023-07-25 07:53:08 502.023964 86.042833 NaN \n", + "31 2023-07-25 08:08:11 492.650174 84.946568 NaN \n", + "32 2023-07-25 08:23:15 488.560086 83.473191 5.365613 \n", + "33 2023-07-25 08:38:16 374.119818 65.677649 149.902144 \n", + "34 2023-07-25 08:53:20 212.560407 43.911049 331.366283 \n", + "35 2023-07-25 09:08:21 143.491568 25.374151 422.243518 \n", + "36 2023-07-25 09:23:25 80.471948 20.303542 505.163820 \n", + "37 2023-07-25 09:38:24 66.113671 17.720734 539.391166 \n", + "\n", + " relative_time \n", + "0 0.0 \n", + "1 902.0 \n", + "2 1802.0 \n", + "3 2705.0 \n", + "4 3604.0 \n", + "5 4506.0 \n", + "6 5406.0 \n", + "7 6310.0 \n", + "8 7210.0 \n", + "9 8112.0 \n", + "10 9012.0 \n", + "11 9914.0 \n", + "12 10816.0 \n", + "13 11717.0 \n", + "14 12619.0 \n", + "15 13521.0 \n", + "16 14423.0 \n", + "17 15325.0 \n", + "18 16227.0 \n", + "19 17131.0 \n", + "20 18032.0 \n", + "21 18935.0 \n", + "22 19836.0 \n", + "23 20736.0 \n", + "24 21638.0 \n", + "25 22540.0 \n", + "26 23443.0 \n", + "27 24346.0 \n", + "28 25247.0 \n", + "29 26149.0 \n", + "30 27051.0 \n", + "31 27954.0 \n", + "32 28858.0 \n", + "33 29759.0 \n", + "34 30663.0 \n", + "35 31564.0 \n", + "36 32468.0 \n", + "37 33367.0 " + ] + }, + "execution_count": 55, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "analyzer.calculate_concentrations()" + ] + }, + { + "cell_type": "code", + "execution_count": 58, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[243.12639735883374,\n", + " 0.19171335727087865,\n", + " 0.16965208072463986,\n", + " 0.15481880299315753,\n", + " 0.14331223868166726,\n", + " 0.12052367683395629,\n", + " 5.365613280345353,\n", + " 149.9021443710986,\n", + " 331.36628307400656,\n", + " 422.24351812367195,\n", + " 505.1638201790611,\n", + " 539.391165949943]" + ] + }, + "execution_count": 58, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "analyzer.analytes[0].concentrations" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "from datetime import datetime" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-07-25 00:22:17 2023-07-25 09:08:21\n", + "2023-07-25 03:22:33 2023-07-25 09:08:21\n", + "2023-07-25 04:07:38 2023-07-25 09:08:21\n", + "2023-07-25 04:22:40 2023-07-25 09:08:21\n", + "2023-07-25 04:37:42 2023-07-25 09:08:21\n", + "2023-07-25 05:07:48 2023-07-25 09:08:21\n", + "2023-07-25 08:23:15 2023-07-25 09:08:21\n", + "2023-07-25 08:38:16 2023-07-25 09:08:21\n", + "2023-07-25 08:53:20 2023-07-25 09:08:21\n", + "2023-07-25 09:08:21 2023-07-25 09:08:21\n" + ] + }, + { + "data": { + "text/plain": [ + "60000.4" + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "analyzer.analytes[0].get_peak_by_injection_time(\n", + " datetime.fromisoformat(\"2023-07-25 09:08:21\")\n", + ").area" + ] + }, + { + "cell_type": "code", + "execution_count": 66, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + 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" + ], + "text/plain": [ + " product1 [mmol/l] product2 [mmol/l] \\\n", + "relative time [s] \n", + "0.0 202.664170 NaN \n", + "902.0 225.405547 NaN \n", + "1802.0 250.342846 NaN \n", + "2705.0 270.086431 NaN \n", + "3604.0 274.689210 NaN \n", + "4506.0 277.432262 NaN \n", + "5406.0 287.681093 NaN \n", + "6310.0 502.557778 93.625443 \n", + "7210.0 481.568274 85.910527 \n", + "8112.0 496.762728 86.574148 \n", + "9012.0 513.143288 88.935052 \n", + "9914.0 485.219963 81.145432 \n", + "10816.0 495.714093 82.891468 \n", + "11717.0 508.769353 85.683413 \n", + "12619.0 492.675247 81.548784 \n", + "13521.0 448.777977 57.933552 \n", + "14423.0 481.887167 66.522286 \n", + "15325.0 486.542587 68.013000 \n", + "16227.0 522.391818 88.512813 \n", + "17131.0 387.049322 45.949115 \n", + "18032.0 487.547261 80.873682 \n", + "18935.0 516.076930 87.631305 \n", + "19836.0 506.080237 83.519288 \n", + "20736.0 520.307710 88.925847 \n", + "21638.0 519.629623 89.177011 \n", + "22540.0 519.120262 88.928773 \n", + "23443.0 514.568463 88.202601 \n", + "24346.0 512.934651 87.804443 \n", + "25247.0 505.997720 86.474858 \n", + "26149.0 488.684373 83.178911 \n", + "27051.0 502.023964 86.042833 \n", + "27954.0 492.650174 84.946568 \n", + "28858.0 488.560086 83.473191 \n", + "29759.0 374.119818 65.677649 \n", + "30663.0 212.560407 43.911049 \n", + "31564.0 143.491568 25.374151 \n", + "32468.0 80.471948 20.303542 \n", + "33367.0 66.113671 17.720734 \n", + "\n", + " starting material [mmol/l] \n", + "relative time [s] \n", + "0.0 243.126397 \n", + "902.0 NaN \n", + "1802.0 NaN \n", + "2705.0 NaN \n", + "3604.0 NaN \n", + "4506.0 NaN \n", + "5406.0 NaN \n", + "6310.0 NaN \n", + "7210.0 NaN \n", + "8112.0 NaN \n", + "9012.0 NaN \n", + "9914.0 NaN \n", + "10816.0 0.191713 \n", + "11717.0 NaN \n", + "12619.0 NaN \n", + "13521.0 0.169652 \n", + "14423.0 0.154819 \n", + "15325.0 0.143312 \n", + "16227.0 NaN \n", + "17131.0 0.120524 \n", + "18032.0 NaN \n", + "18935.0 NaN \n", + "19836.0 NaN \n", + "20736.0 NaN \n", + "21638.0 NaN \n", + "22540.0 NaN \n", + "23443.0 NaN \n", + "24346.0 NaN \n", + "25247.0 NaN \n", + "26149.0 NaN \n", + "27051.0 NaN \n", + "27954.0 NaN \n", + "28858.0 5.365613 \n", + "29759.0 149.902144 \n", + "30663.0 331.366283 \n", + "31564.0 422.243518 \n", + "32468.0 505.163820 \n", + "33367.0 539.391166 " + ] + }, + "execution_count": 79, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "analyzer.concentration_to_df()" + ] + }, + { + "cell_type": "code", + "execution_count": 82, + "metadata": {}, + "outputs": [], + "source": [ + "analyzer.concentrations_to_csv(\"concentrations.csv\")" + ] } ], "metadata": { diff --git a/examples/chemstation-example/test_hplcanalyzer.ipynb b/examples/chemstation-example/test_hplcanalyzer.ipynb index 1a32d02..8638df2 100644 --- a/examples/chemstation-example/test_hplcanalyzer.ipynb +++ b/examples/chemstation-example/test_hplcanalyzer.ipynb @@ -15,7 +15,8 @@ "metadata": {}, "outputs": [], "source": [ - "# generate_python_api(\"../specifications/chromatography.md\", \"../\", \"chromatopy\")" + "generate_python_api(\"../../specifications/chromatography.md\",\n", + " \"../../\", \"chromatopy\")" ] }, { diff --git a/pyproject.toml b/pyproject.toml index 7816116..a32ecda 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "chromatopy" -version = "0.1.4" +version = "0.1.5" description = "Tool for processing chromatography data" authors = ["haeussma <83341109+haeussma@users.noreply.github.com>"] license = "MIT"