Data Package Metadata   View Summary

2018-2020 Laboratory measurements of inorganic carbon accompanied by sensor data measurements of in situ inorganic carbon from the Upper Clark Fork River (Montana, USA)

General Information
Data Package:
Local Identifier:edi.812.1
Title:2018-2020 Laboratory measurements of inorganic carbon accompanied by sensor data measurements of in situ inorganic carbon from the Upper Clark Fork River (Montana, USA)
Alternate Identifier:DOI PLACE HOLDER
Abstract:
These data were collected to support the Upper Clark Fork River restoration monitoring project supported by the US NSF Long Term Research in Environmental Biology (LTREB) and Consortium for Research in Environmental Water Systems (CREWS) programs. The LTREB monitoring project consists of monthly and bi-weekly water quality monitoring across a 215-km river restoration gradient contaminated by historic mining practices to monitor inorganic phosphorus and nitrogen concentrations, biotic standing stocks, heavy metal contamination, organic and inorganic carbon concentrations, and physicochemical parameters. The original analytical intent for these data was to assess the accuracy of calculating the partial pressure of carbon dioxide (pCO2) from electrochemical and spectrophotometric pH along with total alkalinity (AT). These data correspond to two parts: a tank study and a field application. The tank study was a set of controlled laboratory experiments that took place in a well-mixed temperature-controlled tank of freshwater. Data for the tank study are primarily measurements of electrochemical and spectrophotometric pH, AT, electrical conductivity, temperature, and ionic strength. The field application was used to demonstrate the real-world applicability of the tank study results in the Upper Clark Fork River (USGS HUC 17010201) at the Gold Creek site southeast of Missoula, MT, USA. Data from the field application are primarily high frequency measurements of carbon dioxide, pH, temperature, and electrical conductivity. Additional miscellaneous data were collected for quality control. These field data were collected using field deployments of SAMI sensors from Sunburst Sensors (Missoula, Montana, USA). Electrical conductivity data were collected with a HOBO sensor from Onset Computer Corporation (Bourne, Massachusetts, USA).

These data were collected to support the Upper Clark Fork River restoration monitoring project supported by the US NSF Long Term Research in Environmental Biology (LTREB) and CREWS program. The LTREB monitoring project consists of monthly and bi-weekly water quality monitoring across a 215-km river restoration gradient contaminated by historic mining practices to monitor inorganic phosphorus and nitrogen concentrations, biotic standing stocks, heavy metal contamination, organic and inorganic carbon concentrations, and physicochemical parameters. The original analytical intent for these data was to assess the accuracy of calculating the partial pressure of carbon dioxide (pCO2) from electrochemical and spectrophotometric pH along with total alkalinity (AT). These data correspond to two parts: a tank study and a field application. The tank study was a set of controlled laboratory experiments that took place in a well-mixed temperature-controlled tank of freshwater. Data for the tank study are primarily measurements of electrochemical and spectrophotometric pH, AT, electrical conductivity, temperature, and ionic strength. The field application was used to demonstrate the real-world applicability of the tank study results in the Upper Clark Fork River (USGS HUC 17010201) at the Gold Creek site southeast of Missoula, MT, USA. Data from the field application are primarily high frequency measurements of carbon dioxide, pH, temperature, and electrical conductivity. Additional miscellaneous data were collected for quality control. These field data were collected using field deployments of SAMI sensors from Sunburst Sensors (Missoula, Montana, USA). Electrical conductivity data were collected with a HOBO sensor from Onset Computer Corporation (Bourne, Massachusetts, USA).

Publication Date:2022-03-23
For more information:
Visit: DOI PLACE HOLDER

Time Period
Begin:
2018-07-11
End:
2021-07-12

People and Organizations
Contact:DeGrandpre, Michael D (University of Montana) [  email ]
Contact:Young, Fischer L (University of Montana) [  email ]
Creator:Young, Fischer L (University of Montana)
Creator:Shangguan, Qipei (University of Montana)
Creator:Beatty, Cory M (University of Montana)
Creator:Gilsdorf, Makenzy D (University of Montana)
Creator:DeGrandpre, Michael D (University of Montana)
Associate:Bayrd, Venice (Montana State University, Data Curation)
Associate:Payn, Robert A (Montana State University, Data Curation and Project PI at MSU)
Associate:Valett, H. Maurice (University of Montana, Project lead PI at UM)
Associate:Peipoch, Marc (Stroud Water Research Center, Project Co-PI)
Associate:D'Andrilli, Juliana (Louisiana University Marine Consortium, Project Co-PI)

Data Entities
Data Table Name:
TANK_STUDY_DATA_2021
Description:
Discrete measurements during the tank study experiment used to calculate the partial pressure of carbon dioxide. See the Methods element, References section for citations.
Data Table Name:
FIELD_APPLICATION_DATA_2021
Description:
High frequency measurements during the Field Application at Gold Creek on the upper Clark Fork River, MT, USA used to calculate the partial pressure of carbon dioxide.
Data Table Name:
FIELD_APPLICATION_DISCRETE_DATA_2021
Description:
Discrete measurements during the Field Application at Gold Creek on the upper Clark Fork River, MT, USA used for quality assurance on the ‘FIELD_APPLICATION_DATA_2021.csv’ dataset.
Other Name:
01_input
Description:
Compressed data pipeline folder containing material for quality control purposes. See methods for details.
Other Name:
02_protocol
Description:
Compressed data pipeline folder containing linear relationship worksheets, code, and supplemental worksheet. See methods for details.
Detailed Metadata

Data Entities


Data Table

Data:https://pasta-s.lternet.edu/package/data/eml/edi/812/1/47a5cf3b8bbf25cfbe397c1cbdb9d171
Name:TANK_STUDY_DATA_2021
Description:Discrete measurements during the tank study experiment used to calculate the partial pressure of carbon dioxide. See the Methods element, References section for citations.
Number of Records:91
Number of Columns:13

Table Structure
Object Name:TANK_STUDY_DATA_2021.csv
Size:6727 byte
Authentication:d86d09729235e459b0b3e12565a57d71 Calculated By MD5
Text Format:
Number of Header Lines:1
Record Delimiter:\r\n
Orientation:column
Simple Delimited:
Field Delimiter:,
Quote Character:"

Table Column Descriptions
 Sample IDMetrohm pHYSI pHSpec pH.1Spec pH.2TemperatureIonic StrengthTotal AlkalinityCalciumChlorideMagnesiumSulfateMeasured pCO2
Column Name:Sample ID  
Metrohm pH  
YSI pH  
Spec pH.1  
Spec pH.2  
Temperature  
Ionic Strength  
Total Alkalinity  
Calcium  
Chloride  
Magnesium  
Sulfate  
Measured pCO2  
Definition:Unique data point identifierpH of a sample of tank water adjusted to in situ temperatures. Property: Negative log of activity hydrogen ions (NBS scale). Entity: Unfiltered sample of mixed tank water. Method: Electrochemical pH probe.pH of a sample of tank water adjusted to in situ temperatures. Property: Negative log of activity hydrogen ions (NBS scale). Entity: Unfiltered sample of mixed tank water. Method: Electrochemical pH probe.pH of a sample of tank water adjusted to in situ temperatures. Property: Negative log of hydrogen ions (Free Hydrogen scale). Entity: Unfiltered sample of mixed tank water. Method: Spectrophotometry with indicator dye adjusted to in situ temperature and ionic strength.pH of a sample of tank water adjusted to in situ temperatures. Property: Negative log of activity hydrogen ions (NBS scale). Entity: Unfiltered sample of mixed tank water. Method: Spectrophotometry with indicator dye adjusted to in situ temperature and ionic strength and then converted from Free Hydrogen Scale to NBS Scale.Temperature of tank water. Property: Temperature. Entity: Inside mixed tank water. Method: Temperature from Deployed HOBO EC probe.Ionic strength of tank water. Property: Ionic strength. Entity: Inside mixed tank water. Method: Ionic strength of tank water calculated directly using calcium, chloride, magnesium, and sulfate data from City of Missoula (2020).Total alkalinity of a sample of tank water. Property: Total alkalinity. Entity: Sample of unfiltered mixed tank water. Method: Gran titration.Calcium ion of a sample of tank water referenced from City of Missoula (2020). Property: Calcium ion. Entity: Sample of unfiltered mixed tank water. Method: Calculated using mean value of calcium from City of Missoula (2020) with a known dilution factor.Chloride ion of a sample of tank water referenced from City of Missoula (2020). Property: Chloride ion. Entity: Sample of unfiltered mixed tank water. Method: Calculated using mean value of chloride from City of Missoula (2020) with a known dilution factor.Magnesium ion of a sample of tank water referenced from City of Missoula (2020). Property: Magnesium ion. Entity: Sample of unfiltered mixed tank water. Method: Calculated using mean value of magnesium from City of Missoula (2020) with a known dilution factor.Sulfate ion of a sample of tank water referenced from City of Missoula (2020). Property: Sulfate ion. Entity: Sample of unfiltered mixed tank water. Method: Calculated using mean value of sulfate from City of Missoula (2020) with a known dilution factor.Partial pressure of dissolved CO2 in tank water. Property: Partial pressure of dissolved carbon dioxide. Entity: In-place mixed tank water. Method: Measured CO2 LI-COR Sensor.
Storage Type:string  
float  
float  
float  
float  
float  
string  
float  
float  
float  
float  
float  
float  
Measurement Type:nominalratioratioratioratioratioratioratioratioratioratioratioratio
Measurement Values Domain:
DefinitionUnique data point identifier
UnitminusLogactivity
Typereal
UnitminusLogactivity
Typereal
UnitminusLoghydrogenIon
Typereal
UnitminusLogactivity
Typereal
Unitcelsius
Typereal
UnitmolePerLiter
Typereal
UnitmicromolePerLiter
Typereal
UnitmilligramPerLiter
Typereal
UnitmilligramPerLiter
Typereal
UnitmilligramPerLiter
Typereal
UnitmilligramPerLiter
Typereal
Unitmicroatmospheres
Typereal
Missing Value Code:  
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
   
CodeNA
Explnot applicable; missing value
       
CodeNA
Explnot applicable; missing value
Accuracy Report:                          
Accuracy Assessment:                          
Coverage:                          
Methods:                          

Data Table

Data:https://pasta-s.lternet.edu/package/data/eml/edi/812/1/01c3a2a4daf5bb6907b5112b35bb2ae8
Name:FIELD_APPLICATION_DATA_2021
Description:High frequency measurements during the Field Application at Gold Creek on the upper Clark Fork River, MT, USA used to calculate the partial pressure of carbon dioxide.
Number of Records:1753
Number of Columns:9

Table Structure
Object Name:FIELD_APPLICATION_DATA_2021.csv
Size:116116 byte
Authentication:ce83dafc8dfc3cb7a5375bcde2bacff8 Calculated By MD5
Text Format:
Number of Header Lines:1
Record Delimiter:\r\n
Orientation:column
Simple Delimited:
Field Delimiter:,
Quote Character:"

Table Column Descriptions
 CountDate.TimeTotal AlkalinityTemperatureIonic StrengthpHSpecific ConductivityCalculated pCO2Measured pCO2
Column Name:Count  
Date.Time  
Total Alkalinity  
Temperature  
Ionic Strength  
pH  
Specific Conductivity  
Calculated pCO2  
Measured pCO2  
Definition:Sequential numbering scheme to identify unique data pointsTime and date of sample collection using a Gregorian calendar in universal time (UTC), with coding and format corresponding to ISO 8601-1:2019. Property: Time. Entity: Collection of river water sample. Method: Personal timepiece.Conductivity-derived total alkalinity at time of sample collection determined from ‘CONDUCTIVITY_AT_RELATIONSHIP.csv’ (found in 02_protocol). Property: Total Alkalinity. Entity: In-place mixed stream thalweg water. Method: Deployed HOBO EC probe at nearest time to sample collection.River water temperature at nearest time to sample collection. Property: Temperature. Entity: In-place mixed stream thalweg water. Method: Deployed SAMI pH probe at nearest time to sample collection.Ionic strength at time of sample collection determined from ‘AT_IONIC_STRENGTH_RELATIONSHIP.csv’ (found in 02_protocol). Property: Ionic Strength. Entity: In-place mixed stream thalweg water. Method: Determined ionic strength from Total Alkalinity at nearest time to sample collection (see ‘AT_IONIC_STRENGTH_RELATIONSHIP.csv’).pH of a sample of river water adjusted to in situ temperatures and ionic strength. Property: Negative log of hydrogen ions. Entity: In-place mixed stream thalweg water. Method: Deployed SAMI pH probe at nearest time to sample collection.Temperature corrected electrical conductivity of river water. Property: Electrical conductivity at 25 degrees Celsius. Entity: In-place mixed stream thalweg water. Method: Deployed HOBO EC probe.Calculated partial pressure of CO2 in stream water at in situ temperature and ionic strength. Property: Partial pressure of dissolved carbon dioxide. Entity: In-place mixed stream thalweg water. Method: Inorganic carbon system calculated from alkalinity and pH. Partial pressure of carbon dioxide calculated from alkalinity and pH at in situ temperature and ionic strength using the attached MATLAB equilibrium program (‘pCO2_Equilibrium_Model _TA_pH_freshwater.m’ (found in 02_protocol)).Partial pressure of dissolved CO2 in stream water. Property: Parital pressure of dissolved carbon dioxide. Entity: In-place mixed stream thalweg water. Method: Deployed SAMI CO2 probe.
Storage Type:float  
dateTime  
float  
float  
float  
float  
float  
float  
float  
Measurement Type:nominaldateTimeratioratioratioratioratioratioratio
Measurement Values Domain:
DefinitionSequential numbering scheme to identify unique data points
FormatYYYYMMDDThhmmssZ
Precision
UnitmicromolePerLiter
Typereal
Unitcelsius
Typereal
UnitmolePerLiter
Typereal
UnitminusLoghydrogenIon
Typereal
UnitmicroSiemensPerCentimeter
Typereal
Unitmicroatmospheres
Typereal
Unitmicroatmospheres
Typereal
Missing Value Code:    
CodeNA
Explnot applicable; missing value
 
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
CodeNA
Explnot applicable; missing value
Accuracy Report:                  
Accuracy Assessment:                  
Coverage:                  
Methods:                  

Data Table

Data:https://pasta-s.lternet.edu/package/data/eml/edi/812/1/ab852b809aec258c0c5cfdfb0051e87e
Name:FIELD_APPLICATION_DISCRETE_DATA_2021
Description:Discrete measurements during the Field Application at Gold Creek on the upper Clark Fork River, MT, USA used for quality assurance on the ‘FIELD_APPLICATION_DATA_2021.csv’ dataset.
Number of Records:4
Number of Columns:6

Table Structure
Object Name:FIELD_APPLICATION_DISCRETE_DATA_2021.csv
Size:242 byte
Authentication:b7ee36e452a2222c1e42339dad871cb9 Calculated By MD5
Text Format:
Number of Header Lines:1
Record Delimiter:\r\n
Orientation:column
Simple Delimited:
Field Delimiter:,
Quote Character:"

Table Column Descriptions
 CountDate.TimeTotal AlkalinityTemperatureSpec pHYSI pH
Column Name:Count  
Date.Time  
Total Alkalinity  
Temperature  
Spec pH  
YSI pH  
Definition:Sequential numbering scheme to identify unique data pointsTime and date of sample collection using a Gregorian calendar in universal time (UTC), with coding and format corresponding to ISO 8601-1:2019. Property: Time. Entity: Collection of river water sample. Method: Personal timepiece.Total alkalinity of a sample of river water. Property: Total alkalinity. Entity: Sample of unfiltered mixed thalweg stream water. Method: Gran titration.River water temperature at nearest time to sensor sample collection. Property: Temperature. Entity: In-place mixed stream thalweg water. Method: Electrochemical pH probe at nearest time to sample collection.pH of a sample of river water adjusted to in situ temperatures and ionic strength. Property: Negative log of hydrogen ion (Free Hydrogen Scale). Entity: Sample of unfiltered mixed thalweg stream water. Method: Spectrophotometry with indicator dye adjusted to in situ temperature and ionic strength.pH of a sample of river water adjusted to in situ temperatures and ionic strength. Property: Negative log of hydrogen ion (Free Hydrogen Scale). Entity: Sample of unfiltered mixed thalweg stream water. Method: Electrochemical pH probe.
Storage Type:float  
dateTime  
float  
float  
float  
float  
Measurement Type:nominaldateTimeratioratioratioratio
Measurement Values Domain:
DefinitionSequential numbering scheme to identify unique data points
FormatYYYYMMDDThhmmssZ
Precision
UnitmicromolePerLiter
Typereal
Unitcelsius
Typereal
UnitminusLoghydrogenIon
Typereal
UnitminusLoghydrogenIon
Typereal
Missing Value Code:            
Accuracy Report:            
Accuracy Assessment:            
Coverage:            
Methods:            

Non-Categorized Data Resource

Name:01_input
Entity Type:zip
Description:Compressed data pipeline folder containing material for quality control purposes. See methods for details.
Physical Structure Description:
Object Name:01_input.zip
Size:54636 byte
Authentication:35579bc3de88091fa0fe1cd19cc9f651 Calculated By MD5
Externally Defined Format:
Format Name:zip
Data:https://pasta-s.lternet.edu/package/data/eml/edi/812/1/25810b963c32392c4c5bf173533a1748

Non-Categorized Data Resource

Name:02_protocol
Entity Type:zip
Description:Compressed data pipeline folder containing linear relationship worksheets, code, and supplemental worksheet. See methods for details.
Physical Structure Description:
Object Name:02_protocol.zip
Size:232808 byte
Authentication:c9974c256cd7529d1f593d4580b1367c Calculated By MD5
Externally Defined Format:
Format Name:zip
Data:https://pasta-s.lternet.edu/package/data/eml/edi/812/1/6781aae309f5064582ddf6774c40d027

Data Package Usage Rights

It is considered professional etiquette to provide attribution of the original work if this data package is shared in whole or by individual components. A generic citation is provided for this data package on the website https://portal.edirepository.org (herein “website”) in the summary metadata page. Communication (and collaboration) with the creators of this data package is recommended to prevent duplicate research or publication. This data package (and its components) is made available “as is” and with no warranty of accuracy or fitness for use. The creators have done due diligence to verify the copyright status and correct citation of all included works. It remains the responsibility of the user however to verify copyright and attribution requirements for any derivative works. The creators of this data package and the website shall not be liable for any damages resulting from misinterpretation or misuse of the data package or its components. Periodic updates of this data package may be available from the website. Thank you. CODE LICENSE and CITATION STATEMENT Copyright 2022 – Martz, T., C.Lai, F. Young, and M. DeGrandpre The code files presented here are available under the MIT License. The full Legal Code text is available below, and also here: https://opensource.org/licenses/MIT. Legal Code Text - MIT License Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. Citation This script is presented as part of a data package. If reusing this code, please cite as follows: Martz, T., C. Lai, F. Young, and M. DeGrandpre. 2022. pCO2 Equilibrium Model TA pH: freshwater MATLAB script. In: “2018-2020 Laboratory measurements of inorganic carbon accompanied by sensor data measurements of in situ inorganic carbon from the Upper Clark Fork River (Montana, USA)”. Environmental Data Initiative (EDI). [To cite: Insert DOI of data package version used here]. [To cite: Insert “Date Accessed: YYYY-MM-DD” here]. Specific files released under this license include: • 02_protocol.zip/ o pCO2_Equilibrium_Model_TA_pH_freshwater.m DATA RIGHTS STATEMENT With the exception of the code files specified under the MIT License above, all remaining files in this data product, as well as their selection and arrangement; documentation; and metadata are available under CC0 1.0 Universal Public Domain Dedication. Specific files included in the public domain dedication include: • FIELD_APPLICATION_DISCRETE_DATA_2021.csv • FIELD_APPLICATION_DATA_2021.csv • TANK_STUDY_DATA_2021.csv • 01_input.zip/ o EDI_metadata_pCO2_methods_manuscript_v4.0.docx o DISCRETE_AT_FOR_QC.csv • 02_protocol.zip/ o AT_IONIC_STRENGTH_RELATIONSHIP.csv o CONDUCTIVITY_AT_RELATIONSHIP.csv edi.x.x.xml (where “x” in “.x.” may be replaced by any number) The full Legal Code text is available below, and also here: https://creativecommons.org/publicdomain/zero/1.0/legalcode. Legal Code Text - CC0 1.0 Universal Public Domain Dedication Statement of Purpose The laws of most jurisdictions throughout the world automatically confer exclusive Copyright and Related Rights (defined below) upon the creator and subsequent owner(s) (each and all, an “owner”) of an original work of authorship and/or a database (each, a “Work”). Certain owners wish to permanently relinquish those rights to a Work for the purpose of contributing to a commons of creative, cultural and scientific works (“Commons”) that the public can reliably and without fear of later claims of infringement build upon, modify, incorporate in other works, reuse and redistribute as freely as possible in any form whatsoever and for any purposes, including without limitation commercial purposes. These owners may contribute to the Commons to promote the ideal of a free culture and the further production of creative, cultural and scientific works, or to gain reputation or greater distribution for their Work in part through the use and efforts of others. For these and/or other purposes and motivations, and without any expectation of additional consideration or compensation, the person associating CC0 with a Work (the “Affirmer”), to the extent that he or she is an owner of Copyright and Related Rights in the Work, voluntarily elects to apply CC0 to the Work and publicly distribute the Work under its terms, with knowledge of his or her Copyright and Related Rights in the Work and the meaning and intended legal effect of CC0 on those rights. 1. Copyright and Related Rights. A Work made available under CC0 may be protected by copyright and related or neighboring rights (“Copyright and Related Rights”). Copyright and Related Rights include, but are not limited to, the following: 1. the right to reproduce, adapt, distribute, perform, display, communicate, and translate a Work; 2. moral rights retained by the original author(s) and/or performer(s); 3. publicity and privacy rights pertaining to a person’s image or likeness depicted in a Work; 4. rights protecting against unfair competition in regards to a Work, subject to the limitations in paragraph 4(a), below; 5. rights protecting the extraction, dissemination, use and reuse of data in a Work; 6. database rights (such as those arising under Directive 96/9/EC of the European Parliament and of the Council of 11 March 1996 on the legal protection of databases, and under any national implementation thereof, including any amended or successor version of such directive); and 7. other similar, equivalent or corresponding rights throughout the world based on applicable law or treaty, and any national implementations thereof. 2. Waiver. 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It is considered professional etiquette to provide attribution of the original work if this data package is shared in whole or by individual components. A generic citation is provided for this data package on the website https://portal.edirepository.org (herein “website”) in the summary metadata page. Communication (and collaboration) with the creators of this data package is recommended to prevent duplicate research or publication. This data package (and its components) is made available “as is” and with no warranty of accuracy or fitness for use. The creators have done due diligence to verify the copyright status and correct citation of all included works. It remains the responsibility of the user however to verify copyright and attribution requirements for any derivative works. The creators of this data package and the website shall not be liable for any damages resulting from misinterpretation or misuse of the data package or its components. Periodic updates of this data package may be available from the website. Thank you.

CODE LICENSE and CITATION STATEMENT

Copyright 2022 – Martz, T., C.Lai, F. Young, and M. DeGrandpre

The code files presented here are available under the MIT License. The full Legal Code text is available below, and also here: https://opensource.org/licenses/MIT.

Legal Code Text - MIT License

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

Citation

Specific files released under this license include:

• 02_protocol.zip/

o pCO2_Equilibrium_Model_TA_pH_freshwater.m

This script is presented as part of a data package. If reusing this code, please cite as follows: Martz, T., C. Lai, F. Young, and M. DeGrandpre. 2022. pCO2 Equilibrium Model TA pH: freshwater MATLAB script. In: “2018-2020 Laboratory measurements of inorganic carbon accompanied by sensor data measurements of in situ inorganic carbon from the Upper Clark Fork River (Montana, USA)”. Environmental Data Initiative (EDI). [To cite: Insert DOI of data package version used here]. [To cite: Insert “Date Accessed: YYYY-MM-DD” here].

DATA RIGHTS STATEMENT

With the exception of the code files specified under the MIT License above, and with the exception of files specified below under Attribution Notes (^1), all remaining files in this data product, as well as their selection and arrangement; documentation; and metadata are available under CC0 1.0 Universal Public Domain Dedication. Specific files included in the public domain dedication include:

• FIELD_APPLICATION_DISCRETE_DATA_2021.csv

• FIELD_APPLICATION_DATA_2021.csv

• TANK_STUDY_DATA_2021.csv

• 01_input.zip/

o EDI_metadata_pCO2_methods_manuscript_v4.0.docx

o DISCRETE_AT_FOR_QC.csv

• 02_protocol.zip/

o AT_IONIC_STRENGTH_RELATIONSHIP.csv

o CONDUCTIVITY_AT_RELATIONSHIP.csv

edi.x.x.xml (where “x” in “.x.” may be replaced by any number)

Attribution Notes:

^1: Note that the following documents have separate copyright status and require separate citation, as detailed and cited in the full metadata “Methods and Protocols” section:

• AWQR (2020) (^1);

^1: City of Missoula. 2020. Annual Water Quality Report (AWQR). Missoula, MT. https://web.archive.org/web/20210412225812/https://www.ci.missoula.mt.us/DocumentCenter/View/52629/2020-CCR---Missoula-Water?bidId=.

^2: Note that use of the public domain 02_protocol/supplemental/CO2sys_v2.1.xls spreadsheet requires separate citation (i.e., (Pierrot et al., 2006)), as detailed and cited in the full metadata “Methods and Protocols” section.

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Keywords

By Thesaurus:
LTER Controlled Vocabularyfreshwater, river water, dissolved carbon dioxide, dissolved inorganic carbon, pH, alkalinity, carbon flux, electrical conductivity
(No thesaurus)NSF DEB LTREB 1655197
No thesaurusMontana, Northwestern United States, Northwestern Forested Mountains Ecoregion

Methods and Protocols

These methods, instrumentation and/or protocols apply to all data in this dataset:

Methods and protocols used in the collection of this data package
Description:
1. Measurement methods Each description below is cross-referenced with the brief methods caption provided in the Data Table descriptions of the table columns. Deployed SAMI CO2 probe: A Submersible Autonomous Moored Instrument (SAMI) CO2 probe was deployed directly in the channel thalweg and measured the partial pressure of dissolved CO2 in river water. The pH of the indicator fluid measured by colorimetric absorbance can then be calibrated to the influence of dissolved carbon dioxide gas on the buffering system of the indicator. Calibrations were carried out in the DeGrandpre lab at University of Montana. The probe also records the water temperature and time of measurements. This data is found in the file “FIELD_APPLICATION_DATA_2021.csv”. Deployed SAMI pH probe: A Submersible Autonomous Moored Instrument (SAMI) pH probe was deployed directly in the channel thalweg and measured pH in the river water. Samples of river water are automatically pumped into the SAMI and are passively mixed with indicator dye. A spectrophotometric measurement of the mixture provides a value for pH. The probe also records the water temperature and time of measurements. This data is found in the file “FIELD_APPLICATION_DATA_2021.csv”. Deployed HOBO EC probe: A Hobo ONSET electrical conductivity probe was deployed directly in the channel thalweg and measured the temperature-corrected electrical conductivity in river water. The electrical conductivity is measured by applying a voltage across leads with a specific geometry of connection with river water and measuring the resistance between those leads to conducting an electrical current. The probe also records the water temperature and time of measurements. The software from the manufacturer of the probe (Hobo Onset) provides a post-processor that performs the temperature-correction of the conductivity to 25 degrees Celsius. The factory calibration was used on the instrument. This data is found in the file “FIELD_APPLICATION_DATA_2021.csv”. Measured CO2 LI-COR Sensor: A non-dispersive infrared LI-COR sensor was used to directly measure the partial pressure of carbon dioxide (pCO2) during the tank study portion of this work. The tank pCO2 was quantified using a membrane equilibrator (Membrana, Charlotte, NC) and a CO2/H2O infrared gas analyzer (LI-COR 840A, Lincoln, NE). The LI-COR was zeroed with CO2-free air and then calibrated with two CO2 standards (359.40 and 1774.22 ppm). The pCO2 was recorded on a one-minute interval and the measured mole fraction of CO2 was converted to pCO2 following Dickson et al. (2007). This data is found in the file “TANK_STUDY_DATA_2021.csv”. The following additional methods apply to data collected for the tank study portion of this work (“TANK_STUDY_DATA_2021.csv) as well as discrete samples for the field application (“FIELD_APPLICATION_DISCRETE_DATA_2021.csv”). The field application data have not been altered based on the discrete sample measurements and they are provided for information to future users of these data. Spectrophotometry with indicator dye: For quality assurance purposes, pH of discrete river water samples was measured in a laboratory setting following the procedures in Lai et al. (2016). Briefly, indicator dyes were added to river samples stored in a 10-cm cylindrical optical cell. Values of pH for the samples were obtained by monitoring the spectrum of the dye-sample mixture via a Cary 300 spectrophotometer (Varian, Inc.). Measurements are routinely performed at ~20 °C and corrected to in situ temperature (i.e., temperature when samples were taken) using the CO2Sys (v2.1) Excel spreadsheet model for the inorganic carbon system (Pierrot et al., 2006). This data is found in the file “TANK_STUDY_DATA_2021.csv”. Gran titration: Alkalinity samples were measured by acidimetric open-cell titration (Gran 1952). Alkalinity is inferred from non-linear regression analysis from a titration curve between pH values of 3.5 and 3.0. This data is found in the file “TANK_STUDY_DATA_2021.csv”. Electrochemical pH probe: Glass pH electrode measurements were made with two different electrodes: 1) an electrode commonly used for pH measurements in the field (YSI Inc., Pro2030) and 2) a laboratory grade pH electrode (Metrohm AG, Ecotrode Plus). Both electrodes were calibrated with 4.00, 7.00, and 10.00 NIST traceable pH buffers (Micro Essential Laboratory, Inc., Hydrion). All water samples and calibration buffers were stirred and both pH electrode measurements were made immediately upon collection after a one-minute stabilization period. Electrochemical pH measurements were temperature corrected to the in situ tank temperature using the same approach as outlined above for ‘Spectrophotometry with indicator dye’. The electrochemical pH probe (YSI Inc., Pro2030) was also used to measure temperature corrected conductivity (i.e., specific conductivity) and was calibrated the same way as the ‘Deployed HOBO EC probe’. Ionic strength of tank water: Data from the City of Missoula’s Annual Water Quality Report (AWQR) (2020) were used to calculate the undiluted ionic strength of Missoula tap water samples during the laboratory tank study experiments. Average solute concentrations of calcium, chloride, magnesium, and sulfate from the AWQR were used (City of Missoula, 2020). These solutes together with our own measurements of total alkalinity were used to calculate ionic strength that was then used for pH-related measurements and calculations of apparent dissociation constants of carbonic acid (K1`, K2`). Finally, these pH measurements and apparent dissociation constants were used in the computation of the partial pressure of carbon dioxide (pCO2). Inorganic carbon system calculated from alkalinity and pH: The CO2Sys (v2.1) model (infinite dilution) (Pierrot et al., 2006), PHREEQC (v3.4.0, Database used: wateq4f) (Parkhurst and Appelo, 2013), and an in-house MATLAB script ((Martz et al. 2022); code provided in 02_protocol.zip) were used to calculate the partial pressure of carbon dioxide in sampled river water from the measured alkalinity and pH. Partial pressure of carbon dioxide was calculated for both bottle temperature at time of lab analysis (“TANK_STUDY_DATA_2021.csv”) and in situ river water temperature at the time of sample collection (“FIELD_APPLICATION_DATA_2021.csv”). ==================== Data Sources ========================= References City of Missoula. 2020. Annual Water Quality Report (AWQR). Consumer Confidence Report (CCR). Missoula, MT. https://web.archive.org/web/20210412225812/https://www.ci.missoula.mt.us/DocumentCenter/View/52629/2020-CCR---Missoula-Water?bidId=. Dickson, A. G., C. L. Sabine, and J. R. Christian. 2007. Guide to best practices for ocean CO₂ measurements, North Pacific Marine Science Organization. Gran, G. 1952. Determination of the equivalence point in potentiometric titrations. Part II. Analyst 77: 661–671. doi: 10.1039/AN9527700661 Lai C.-Z., M. D. DeGrandpre, B. D. Wasser, T. A. Brandon, D. S. Clucas, E. J. Jaqueth, Z. D. Benson, C. M. Beatty, and R. S. Spauldin. 2016. Spectrophotometric measurement of freshwater pH with purified meta‐cresol purple and phenol red. Limnology and Oceanography: Methods 14(12) 864-873. doi: 10.1002/lom3.10137. Parkhurst, D. L., and C. A. J. Appelo. 2013. Description of input and examples for PHREEQC version 3: a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Techniques and Methods. doi:10.3133/tm6a43 Pierrot, D. E. Lewis,and D. W. R. Wallace. 2006. MS Excel Program Developed for CO2 System Calculations. ORNL/CDIAC-105a. Carbon Dioxide Information Analysis Center, Oak Ridge National Laboratory, U.S. Department of Energy, Oak Ridge, Tennessee. doi: 10.3334/CDIAC/otg.CO2SYS_XLS_CDIAC105a ===========================================================
Description:
2. Data processing methods This data product is designed to provide the provenance of final tables in a sequential format that begins with the tank study portion followed by the field application. Spreadsheets and coding used to process the data are available in the Protocol.zip file. Ready-to-use analytical data are available at the data package’s root level (on the dataset landing page under the “Resources” section) and are described in the full metadata. All data, including data replicates, are presented in included spreadsheets. No averages are reported. 2.1. Contents of 01_input.zip DISCRETE_AT_FOR_QC.csv – Comma delimited data of discrete field total alkalinity measurements compared to conductivity-derived total alkalinity measurements (from “CONDUCTIVITY_AT_RELATIONSHIP.csv”) used to quality control the conductivity-derived total alkalinity time series. 2.2. Contents of 02_protocol.zip CONDUCTIVITY_AT_RELATIONSHIP.csv – Comma delimited data of the HOBO EC probe and related linear relationship to calculate the conductivity-derived total alkalinity time series for the field deployment. AT_IONIC_STRENGTH_RELATIONSHIP.csv – Comma delimited data of the conductivity-derived total alkalinity (gathered from the ‘CONDUCTIVITY_AT_RELATIONSHIP.csv’) and related linear relationship to calculate the ionic strength time series for the field deployment. pCO2_Equilibrium_Model_TA_pH_freshwater.m – MATLAB script file used to calculate the partial pressure of carbon dioxide from measurements of total alkalinity, pH, temperature, and electrical conductivity (or ionic strength). (see Code Licensing section to cite separately from this data package). ==================== Data Sources ========================= References City of Missoula. 2020. Annual Water Quality Report (AWQR). Consumer Confidence Report (CCR). Missoula, MT. https://web.archive.org/web/20210412225812/https://www.ci.missoula.mt.us/DocumentCenter/View/52629/2020-CCR---Missoula-Water?bidId=. Dickson, A. G., C. L. Sabine, and J. R. Christian. 2007. Guide to best practices for ocean CO₂ measurements, North Pacific Marine Science Organization. Gran, G. 1952. Determination of the equivalence point in potentiometric titrations. Part II. Analyst 77: 661–671. doi: 10.1039/AN9527700661 Lai C.-Z., M. D. DeGrandpre, B. D. Wasser, T. A. Brandon, D. S. Clucas, E. J. Jaqueth, Z. D. Benson, C. M. Beatty, and R. S. Spauldin. 2016. Spectrophotometric measurement of freshwater pH with purified meta‐cresol purple and phenol red. Limnology and Oceanography: Methods 14(12) 864-873. doi: 10.1002/lom3.10137. Parkhurst, D. L., and C. A. J. Appelo. 2013. Description of input and examples for PHREEQC version 3: a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Techniques and Methods. doi:10.3133/tm6a43 Pierrot, D. E. Lewis,and D. W. R. Wallace. 2006. MS Excel Program Developed for CO2 System Calculations. ORNL/CDIAC-105a. Carbon Dioxide Information Analysis Center, Oak Ridge National Laboratory, U.S. Department of Energy, Oak Ridge, Tennessee. doi: 10.3334/CDIAC/otg.CO2SYS_XLS_CDIAC105a ===========================================================

People and Organizations

Publishers:
Organization:Environmental Data Initiative
Email Address:
info@environmentaldatainitiative.org
Web Address:
https://environmentaldatainitiative.org
Id:https://ror.org/0330j0z60
Creators:
Individual: Fischer L Young
Organization:University of Montana
Email Address:
fischer.young@umconnect.umt.edu
Id:https://orcid.org/0000-0003-4439-2483
Individual: Qipei Shangguan
Organization:University of Montana
Email Address:
qipei.shangguan@umconnect.umt.edu
Id:https://orcid.org/0000-0003-3200-3460
Individual: Cory M Beatty
Organization:University of Montana
Email Address:
cory.beatty@mso.umt.edu
Id:https://orcid.org/0000-0001-7868-2257
Individual: Makenzy D Gilsdorf
Organization:University of Montana
Email Address:
makenzy.gilsdorf@umconnect.umt.edu
Id:https://orcid.org/0000-0003-0810-6849
Individual: Michael D DeGrandpre
Organization:University of Montana
Email Address:
michael.degrandpre@mso.umt.edu
Id:https://orcid.org/0000-0003-1969-6709
Contacts:
Individual: Michael D DeGrandpre
Organization:University of Montana
Email Address:
michael.degrandpre@mso.umt.edu
Id:https://orcid.org/0000-0003-1969-6709
Individual: Fischer L Young
Organization:University of Montana
Email Address:
fischer.young@umconnect.umt.edu
Id:https://orcid.org/0000-0003-4439-2483
Associated Parties:
Individual: Venice Bayrd
Organization:Montana State University
Email Address:
venice.bayrd@montana.edu
Id:https://orcid.org/0000-0002-5814-9380
Role:Data Curation
Individual: Robert A Payn
Organization:Montana State University
Email Address:
rpayn@montana.edu
Id:https://orcid.org/0000-0001-8421-525X
Role:Data Curation and Project PI at MSU
Individual: H. Maurice Valett
Organization:University of Montana
Email Address:
maury.valett@mso.umt.edu
Id:https://orcid.org/0000-0001-7146-6420
Role:Project lead PI at UM
Individual: Marc Peipoch
Organization:Stroud Water Research Center
Email Address:
mpeipoch@stroudcenter.org
Id:https://orcid.org/0000-0002-5943-831X
Role:Project Co-PI
Individual: Juliana D'Andrilli
Organization:Louisiana University Marine Consortium
Email Address:
jdandrilli@lumcon.edu
Id:https://orcid.org/0000-0002-3352-2564
Role:Project Co-PI
Metadata Providers:
Individual: Fischer L Young
Organization:University of Montana
Email Address:
fischer.young@umconnect.umt.edu
Id:https://orcid.org/0000-0003-4439-2483
Individual: Venice Bayrd
Organization:Montana State University
Position:Data Curator
Email Address:
venice.bayrd@montana.edu
Id:https://orcid.org/0000-0002-5814-9380
Individual: Robert A Payn
Organization:Montana State University
Position:Data Curator
Email Address:
rpayn@montana.edu
Id:https://orcid.org/0000-0001-8421-525X

Temporal, Geographic and Taxonomic Coverage

Temporal, Geographic and/or Taxonomic information that applies to all data in this dataset:

Time Period
Begin:
2018-07-11
End:
2021-07-12
Sampling Site: 
Description:The measurement site regarding the field application for the following data tables is on the Upper Clark Fork River in western Montana, southeast of the town Missoula. The Gold Creek site (project site number 009, latitude 46.5900, longitude -112.9283) is near the Gold Creek exit on Interstate 90, near the bridge on Gold Creek Road over the river.
Site Coordinates:
Longitude (degree): -112.9283Latitude (degree): 46.59
Sampling Site: 
Description:The measurement site regarding the laboratory tank study for the 'TANK_STUDY_DATA_2021' data table took place at the University of Montana campus (Chemistry Building, 46.8601, -113.9852).
Site Coordinates:
Longitude (degree): -113.9852Latitude (degree): 46.8601

Project

Parent Project Information:

Title:Comparison of spectrophotometric and electrochemical pH measurements for calculating freshwater pCO2
Personnel:
Individual: Fischer Young
Organization:University of Montana
Email Address:
fischer.young@umconnect.umt.edu
Id:https://orcid.org/0000-0003-4439- 2483
Role:Graduate Researcher
Individual: Qipei Shangguan
Organization:University of Montana
Email Address:
qipei.shangguan@umconnect.umt.edu
Id:https://orcid.org/0000-0003-3200-3460
Role:Graduate Researcher
Individual: Cory Beatty
Organization:University of Montana
Email Address:
cory.beatty@mso.umt.edu
Id:https://orcid.org/0000-0001-7868- 2257
Role:Research Scientist
Individual: Makenzy Gilsdorf
Organization:University of Montana
Email Address:
Makenzy.gilsdorf@umconnect.umt.edu
Id:https://orcid.org/0000-0003-0810-6849
Role:Undergraduate Researcher
Individual: Michael DeGrandpre
Organization:University of Montana
Email Address:
michael.degrandpre@mso.umt.edu
Id:https://orcid.org/0000-0003-1969-6709
Role:Principal Investigator
Abstract:The data from this data package have been used in a submitted article to the journal of Limnology and Oceanography: Methods. This article is under review and therefore a placeholder DOI for the article is provided. This may be updated upon publication of the article. Placeholder DOI: https://doi.org/10.1002/TBD
Additional Award Information:
Funder:US National Science Foundation
Funder ID:1655197
Title:LTREB: Collaborative research - River ecosystem responses to floodplain restoration
Additional Award Information:
Funder:US National Science Foundation
Funder ID:1655198
Title:LTREB: Collaborative research - River ecosystem responses to floodplain restoration
Additional Award Information:
Funder:US National Science Foundation
Funder ID:1757351
Title:RII Track-1 Consortium for Research on Environmental Water Systems
Related Project:
Title:2019 seasonal high frequency monitoring of Upper Clark Fork River (Montana, USA) dissolved carbon dioxide, pH, and electrical conductivity
Personnel:
Individual: Michael D DeGrandpre
Organization:University of Montana
Email Address:
micheal.degrandpre@mso.umt.edu
Id:https://orcid.org/0000-0003-1969-6709
Role:Project PI
Abstract:The 2019 sensor data from which this data package is partially derived are not yet deposited with EDI. The working title and placeholder DOI may be updated in future versions of this data package. Placeholder DOI: https://portal.edirepository.org/nis/ mapbrowse?packageid=edi.TBD

Maintenance

Maintenance:
Description:Updates to these data are not expected.

Updates to these data are not expected.

Frequency:asNeeded
Other Metadata

Additional Metadata

additionalMetadata
        |___text '\n    '
        |___element 'metadata'
        |     |___text '\n      '
        |     |___element 'unitList'
        |     |     |___text '\n        '
        |     |     |___element 'unit'
        |     |     |     |  \___attribute 'id' = 'minusLogactivity'
        |     |     |     |  \___attribute 'name' = 'minusLogactivity'
        |     |     |     |___text '\n          '
        |     |     |     |___element 'description'
        |     |     |     |     |___text 'Property: Negative log of activity hydrogen ions (NBS scale).'
        |     |     |     |___text '\n        '
        |     |     |___text '\n        '
        |     |     |___element 'unit'
        |     |     |     |  \___attribute 'id' = 'minusLoghydrogenIon'
        |     |     |     |  \___attribute 'name' = 'minusLoghydrogenIon'
        |     |     |     |___text '\n          '
        |     |     |     |___element 'description'
        |     |     |     |     |___text 'Property: Negative log of hydrogen ion (Free Hydrogen Scale).'
        |     |     |     |___text '\n        '
        |     |     |___text '\n        '
        |     |     |___element 'unit'
        |     |     |     |  \___attribute 'id' = 'microatmospheres'
        |     |     |     |  \___attribute 'name' = 'microatmospheres'
        |     |     |     |___text '\n          '
        |     |     |     |___element 'description'
        |     |     |     |     |___text 'Property: Parital pressure of dissolved carbon dioxide.'
        |     |     |     |___text '\n        '
        |     |     |___text '\n        '
        |     |     |___element 'unit'
        |     |     |     |  \___attribute 'id' = 'microSiemensPerCentimeter'
        |     |     |     |  \___attribute 'name' = 'microSiemensPerCentimeter'
        |     |     |     |___text '\n          '
        |     |     |     |___element 'description'
        |     |     |     |     |___text 'Property: Electrical conductivity at 25 degrees Celsius. '
        |     |     |     |___text '\n        '
        |     |     |___text '\n      '
        |     |___text '\n    '
        |___text '\n  '

Additional Metadata

additionalMetadata
        |___text '\n    '
        |___element 'metadata'
        |     |___text '\n      '
        |     |___element 'emlEditor'
        |     |     |  \___attribute 'app' = 'ezEML'
        |     |     |  \___attribute 'release' = '2022.03.18'
        |     |     |___text '\n      '
        |     |___text '\n    '
        |___text '\n  '

EDI is a collaboration between the University of New Mexico and the University of Wisconsin – Madison, Center for Limnology:

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