01 Nmdc Exploration
Jupyter notebook from the Community Metabolic Ecology via NMDC × Pangenome Integration project.
NB01: NMDC Schema Exploration and Sample Inventory¶
Project: Community Metabolic Ecology via NMDC × Pangenome Integration
Requires: BERDL JupyterHub (Spark — get_spark_session() injected into kernel)
Purpose¶
Gate notebook for the project. Before writing NB02–NB05, we must verify:
- Column names in
nmdc_arkin.study_table,taxonomy_features, andmetabolomics_gold
(not fully documented in schema docs) - Whether
sample_idvalues are prefixed withstudy_id(Query 1 depends on this) - Whether
taxonomy_featuresprovides relative abundances or raw read counts - Whether
metabolomics_goldcarries KEGG/ChEBI compound IDs in its own columns - Which taxonomy classifier (kraken_gold, centrifuge_gold, gottcha_gold, taxonomy_features)
provides the most species-level resolution
Outputs¶
data/nmdc_sample_inventory.csv— samples with paired taxonomy + metabolomicsdata/nmdc_classifier_comparison.csv— per-sample taxonomy stats per classifierdata/nmdc_metabolomics_coverage.csv— per-sample compound counts and annotation ratesfigures/nmdc_sample_coverage_SUPERSEDED.png— ecosystem type distribution and sample overlap (generated beforeomics_files_tablebridge; shows 0 overlap)
Key Decisions to Make¶
- Which taxonomy classifier to use in NB02?
- Is normalization needed before computing community-weighted completeness (NB03)?
- How to map metabolomics compounds to amino acid identity (Plan A: KEGG IDs; Plan B: name matching)?
In [1]:
# On BERDL JupyterHub — get_spark_session() is injected into the kernel; no import needed
spark = get_spark_session()
spark
Out[1]:
<pyspark.sql.connect.session.SparkSession at 0x7bac555756a0>
In [2]:
import os
import pandas as pd
import matplotlib
matplotlib.use('Agg')
import matplotlib.pyplot as plt
# import matplotlib_venn # pip install matplotlib-venn if needed
# Paths (relative to project root — adjust if running from a different cwd)
PROJECT_DIR = os.path.abspath(os.path.join(os.path.dirname('__file__'), '..'))
DATA_DIR = os.path.join(PROJECT_DIR, 'data')
FIGURES_DIR = os.path.join(PROJECT_DIR, 'figures')
os.makedirs(DATA_DIR, exist_ok=True)
os.makedirs(FIGURES_DIR, exist_ok=True)
print(f'DATA_DIR: {DATA_DIR}')
print(f'FIGURES_DIR: {FIGURES_DIR}')
DATA_DIR: /home/cjneely/repos/BERIL-research-observatory/projects/nmdc_community_metabolic_ecology/data FIGURES_DIR: /home/cjneely/repos/BERIL-research-observatory/projects/nmdc_community_metabolic_ecology/figures
In [3]:
# Step 1a: study_table — confirm study_id, ecosystem_category, ecosystem_type
print('=== nmdc_arkin.study_table schema ===')
spark.sql('DESCRIBE nmdc_arkin.study_table').show(50, truncate=False)
=== nmdc_arkin.study_table schema === +----------------------------------------+---------+-------+ |col_name |data_type|comment| +----------------------------------------+---------+-------+ |study_id |string |NULL | |name |string |NULL | |description |string |NULL | |ecosystem |string |NULL | |ecosystem_category |string |NULL | |ecosystem_type |string |NULL | |ecosystem_subtype |string |NULL | |specific_ecosystem |string |NULL | |principal_investigator_has_raw_value |string |NULL | |principal_investigator_profile_image_url|string |NULL | |principal_investigator_orcid |string |NULL | |principal_investigator_type |string |NULL | |type |string |NULL | |funding_sources |string |NULL | |has_credit_associations |string |NULL | |gold_study_identifiers |string |NULL | |title |string |NULL | |study_category |string |NULL | |associated_dois |string |NULL | |protocol_link |string |NULL | |principal_investigator_name |string |NULL | |websites |string |NULL | |part_of |string |NULL | |principal_investigator_email |string |NULL | |study_image |string |NULL | |insdc_bioproject_identifiers |string |NULL | |homepage_website |string |NULL | |gnps_task_identifiers |string |NULL | |jgi_portal_study_identifiers |string |NULL | |notes |string |NULL | |emsl_project_identifiers |string |NULL | |alternative_names |string |NULL | +----------------------------------------+---------+-------+
In [4]:
# Step 1b: taxonomy_features — confirm sample_id column, taxon/abundance columns
print('=== nmdc_arkin.taxonomy_features schema ===')
spark.sql('DESCRIBE nmdc_arkin.taxonomy_features').show(50, truncate=False)
=== nmdc_arkin.taxonomy_features schema === +--------+---------+-------+ |col_name|data_type|comment| +--------+---------+-------+ |7 |double |NULL | |11 |double |NULL | |33 |double |NULL | |34 |double |NULL | |35 |double |NULL | |41 |double |NULL | |43 |double |NULL | |48 |double |NULL | |52 |double |NULL | |56 |double |NULL | |69 |double |NULL | |114 |double |NULL | |119 |double |NULL | |125 |double |NULL | |128 |double |NULL | |192 |double |NULL | |193 |double |NULL | |266 |double |NULL | |280 |double |NULL | |287 |double |NULL | |292 |double |NULL | |293 |double |NULL | |294 |double |NULL | |300 |double |NULL | |303 |double |NULL | |305 |double |NULL | |316 |double |NULL | |317 |double |NULL | |329 |double |NULL | |337 |double |NULL | |339 |double |NULL | |343 |double |NULL | |353 |double |NULL | |354 |double |NULL | |358 |double |NULL | |359 |double |NULL | |373 |double |NULL | |375 |double |NULL | |376 |double |NULL | |380 |double |NULL | |381 |double |NULL | |382 |double |NULL | |384 |double |NULL | |396 |double |NULL | |398 |double |NULL | |399 |double |NULL | |408 |double |NULL | |414 |double |NULL | |426 |double |NULL | |442 |double |NULL | +--------+---------+-------+ only showing top 50 rows
In [5]:
# Step 1c: metabolomics_gold — look for KEGG/ChEBI compound ID columns
print('=== nmdc_arkin.metabolomics_gold schema ===')
spark.sql('DESCRIBE nmdc_arkin.metabolomics_gold').show(50, truncate=False)
=== nmdc_arkin.metabolomics_gold schema === +--------------------------------------------+---------+-------+ |col_name |data_type|comment| +--------------------------------------------+---------+-------+ |file_id |string |NULL | |file_name |string |NULL | |feature_id |string |NULL | |Apex Scan Number |double |NULL | |Area |double |NULL | |Associated Mass Features after Deconvolution|string |NULL | |Calculated m/z |double |NULL | |Confidence Score |double |NULL | |Dispersity Index |double |NULL | |Entropy Similarity |double |NULL | |Intensity |double |NULL | |Ion Formula |string |NULL | |Ion Type |string |NULL | |Is Largest Ion after Deconvolution |boolean |NULL | |Isotopologue Similarity |double |NULL | |Isotopologue Type |string |NULL | |Library mzs in Query (fraction) |double |NULL | |MS2 Spectrum |string |NULL | |Mass Feature ID |bigint |NULL | |Molecular Formula |string |NULL | |Monoisotopic Mass Feature ID |double |NULL | |Persistence |double |NULL | |Polarity |string |NULL | |Retention Time (min) |double |NULL | |Sample Name |string |NULL | |Spectra with Annotation (n) |double |NULL | |Tailing Factor |double |NULL | |chebi |double |NULL | |database_name |string |NULL | |final_scan |bigint |NULL | |inchi |string |NULL | |inchikey |string |NULL | |kegg |string |NULL | |m/z |double |NULL | |m/z Error (ppm) |double |NULL | |m/z Error Score |double |NULL | |name |string |NULL | |noise_score |double |NULL | |noise_score_max |double |NULL | |noise_score_min |double |NULL | |normalized_dispersity_index |double |NULL | |ref_ms_id |string |NULL | |smiles |string |NULL | |start_scan |bigint |NULL | |Peak Area |double |NULL | |Traditional Name |string |NULL | |Spectral Similarity Score |string |NULL | |Similarity Score |string |NULL | |Retention Time Ref |string |NULL | |Retention Index Score |string |NULL | +--------------------------------------------+---------+-------+ only showing top 50 rows
In [6]:
# Step 1d: Inspect raw values to understand ID formats and join strategy
print('=== Sample study_table rows ===')
spark.sql("""
SELECT study_id, ecosystem_category, ecosystem_type, ecosystem_subtype
FROM nmdc_arkin.study_table
LIMIT 5
""").show(truncate=False)
# taxonomy_features has all-numeric column names — it is a WIDE-FORMAT matrix.
# Count rows to determine orientation (rows = samples? or rows = taxons?)
print('\n=== taxonomy_features row count and first 3 rows ===')
n_tax_rows = spark.sql("SELECT COUNT(*) as n FROM nmdc_arkin.taxonomy_features").collect()[0]['n']
print(f'Row count: {n_tax_rows}')
# Show first few rows — use backtick-quoting for numeric column names
spark.sql("SELECT * FROM nmdc_arkin.taxonomy_features LIMIT 3").show(5, truncate=True)
# metabolomics_gold uses file_id, not sample_id
print('\n=== Sample metabolomics_gold rows (file_id, name, kegg, chebi) ===')
spark.sql("""
SELECT file_id, file_name, `name`, kegg, chebi, `Molecular Formula`
FROM nmdc_arkin.metabolomics_gold
LIMIT 5
""").show(truncate=False)
=== Sample study_table rows === +--------------------+------------------+---------------+-----------------+ |study_id |ecosystem_category|ecosystem_type |ecosystem_subtype| +--------------------+------------------+---------------+-----------------+ |nmdc:sty-11-8fb6t785|Terrestrial |Deep subsurface|Unclassified | |nmdc:sty-11-33fbta56|Aquatic |Freshwater |Wetlands | |nmdc:sty-11-aygzgv51|Aquatic |Freshwater |River | |nmdc:sty-11-34xj1150|NULL |NULL |NULL | |nmdc:sty-11-076c9980|Terrestrial |Soil |Unclassified | +--------------------+------------------+---------------+-----------------+ === taxonomy_features row count and first 3 rows === Row count: 6365 +------------------+-------------------+-------------------+--------------------+--------------------+--------------------+-------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+------------------+------------------+-------------------+------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+-------------------+------------------+------------------+------------------+------------------+-------------------+------------------+------------------+------------------+------------------+-------------------+------------------+--------------------+------------------+------------------+--------------------+-------------------+------------------+-------------------+--------------------+-------------------+-------------------+--------------------+--------------------+------------------+------------------+------------------+--------------------+-------------------+--------------------+-------------------+--------------------+--------------------+------------------+--------------------+------------------+------------------+------------------+------------------+-------------------+--------------------+-------------------+-------------------+-------------------+-------------------+--------------------+--------------------+--------------------+-------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+-------------------+--------------------+--------------------+-------------------+--------------------+--------------------+-------------------+-------------------+-------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+-------------------+-------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+-------------------+--------------------+--------------------+-------------------+--------------------+--------------------+-------------------+--------------------+-------------------+--------------------+--------------------+-------------------+------------------+--------------------+--------------------+-------------------+------------------+--------------------+--------------------+-------------------+-------------------+------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+------------------+--------------------+--------------------+------------------+-------------------+-------------------+------------------+--------------------+-------------------+--------------------+------------------+-------------------+-------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+-------------------+--------------------+--------------------+--------------------+-------------------+-------------------+------------------+--------------------+--------------------+-------------------+-------------------+-------------------+-------------------+--------------------+-------------------+--------------------+------------------+--------------------+--------------------+-------------------+------------------+-------------------+--------------------+--------------------+--------------------+-------------------+-------------------+-------------------+-------------------+--------------------+--------------------+-------------------+------------------+-------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+------------------+--------------------+------------------+-------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+-------------------+--------------------+-------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------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334852| 744985| 2269| 160233| 267363| 1486991| 28028| 145262| 413888| 1178537| 2110| 1526571| 2180| 94694| 342949| 1049581| 1163710| 1550241| 2008440| 2423| 53953| 69499| 72803| 136094| 492670| 1183377| 1631871| 35757| 353800| 402384| 712538| 1882832| 2315| 54120| 1891675| 330734| 1173288| 59505| sample_id| 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--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+-------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+--------------------+ === Sample metabolomics_gold rows (file_id, name, kegg, chebi) === +---------------------+-----------------------------------------------------------------------------------------------------------------------------------+----+----+-----+-----------------+ |file_id |file_name |name|kegg|chebi|Molecular Formula| +---------------------+-----------------------------------------------------------------------------------------------------------------------------------+----+----+-----+-----------------+ |nmdc:dobj-12-c6668e59|20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722.csv|NULL|NULL|NULL |NULL | |nmdc:dobj-12-c6668e59|20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722.csv|NULL|NULL|NULL |NULL | |nmdc:dobj-12-c6668e59|20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722.csv|NULL|NULL|NULL |NULL | |nmdc:dobj-12-c6668e59|20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722.csv|NULL|NULL|NULL |NULL | |nmdc:dobj-12-c6668e59|20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722.csv|NULL|NULL|NULL |NULL | +---------------------+-----------------------------------------------------------------------------------------------------------------------------------+----+----+-----+-----------------+
In [7]:
# Step 1e: Check taxonomy classifiers for available rank columns
for tbl in ['kraken_gold', 'centrifuge_gold', 'gottcha_gold']:
try:
print(f'\n=== nmdc_arkin.{tbl} schema ===')
spark.sql(f'DESCRIBE nmdc_arkin.{tbl}').show(30, truncate=False)
except Exception as e:
print(f' ERROR describing {tbl}: {e}')
=== nmdc_arkin.kraken_gold schema === +-------------+---------+-------+ |col_name |data_type|comment| +-------------+---------+-------+ |percent |float |NULL | |clade_reads |int |NULL | |direct_reads |int |NULL | |taxid |int |NULL | |name |string |NULL | |file_id |string |NULL | |file_name |string |NULL | |rank |string |NULL | |taxid_lineage|string |NULL | |lineage |string |NULL | |abundance |float |NULL | |abundance_clr|float |NULL | |rn |bigint |NULL | +-------------+---------+-------+ === nmdc_arkin.centrifuge_gold schema === +-------------+---------+-------+ |col_name |data_type|comment| +-------------+---------+-------+ |file_id |string |NULL | |file_name |string |NULL | |rank |string |NULL | |taxid |bigint |NULL | |taxid_lineage|string |NULL | |lineage |string |NULL | |label |string |NULL | |numReads |bigint |NULL | |abundance_raw|double |NULL | |species_count|bigint |NULL | |abundance |double |NULL | |abundance_clr|double |NULL | |rn |bigint |NULL | +-------------+---------+-------+ === nmdc_arkin.gottcha_gold schema === +-----------------+---------+-------+ |col_name |data_type|comment| +-----------------+---------+-------+ |rank |string |NULL | |label |string |NULL | |read_count |bigint |NULL | |total_bp_mapped |bigint |NULL | |total_bp_mismatch|bigint |NULL | |linear_len |bigint |NULL | |linear_doc |double |NULL | |rollup_doc |double |NULL | |abundance |double |NULL | |file_id |string |NULL | |file_name |string |NULL | |taxid |bigint |NULL | |class_id |string |NULL | |abundance_clr |double |NULL | |rn |bigint |NULL | +-----------------+---------+-------+
Part 2: Study and Sample Inventory¶
How many studies exist? What ecosystems are covered? How many samples have paired taxonomy + metabolomics?
In [8]:
# All studies with row count
study_df = spark.sql("""
SELECT *
FROM nmdc_arkin.study_table
""").toPandas()
print(f'Total studies: {len(study_df)}')
print(study_df.columns.tolist())
study_df.head(10)
Total studies: 48 ['study_id', 'name', 'description', 'ecosystem', 'ecosystem_category', 'ecosystem_type', 'ecosystem_subtype', 'specific_ecosystem', 'principal_investigator_has_raw_value', 'principal_investigator_profile_image_url', 'principal_investigator_orcid', 'principal_investigator_type', 'type', 'funding_sources', 'has_credit_associations', 'gold_study_identifiers', 'title', 'study_category', 'associated_dois', 'protocol_link', 'principal_investigator_name', 'websites', 'part_of', 'principal_investigator_email', 'study_image', 'insdc_bioproject_identifiers', 'homepage_website', 'gnps_task_identifiers', 'jgi_portal_study_identifiers', 'notes', 'emsl_project_identifiers', 'alternative_names']
Out[8]:
| study_id | name | description | ecosystem | ecosystem_category | ecosystem_type | ecosystem_subtype | specific_ecosystem | principal_investigator_has_raw_value | principal_investigator_profile_image_url | ... | part_of | principal_investigator_email | study_image | insdc_bioproject_identifiers | homepage_website | gnps_task_identifiers | jgi_portal_study_identifiers | notes | emsl_project_identifiers | alternative_names | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | nmdc:sty-11-8fb6t785 | Deep subsurface shale carbon reservoir microbi... | This project aims to improve the understanding... | Environmental | Terrestrial | Deep subsurface | Unclassified | Unclassified | Kelly Wrighton | https://portal.nersc.gov/project/m3408/profile... | ... | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 1 | nmdc:sty-11-33fbta56 | Peatland microbial communities from Minnesota,... | This study is part of the Spruce and Peatland ... | Environmental | Aquatic | Freshwater | Wetlands | Unclassified | Christopher Schadt | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-cytnjc39"] | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 2 | nmdc:sty-11-aygzgv51 | Riverbed sediment microbial communities from t... | This research project aimed to understand how ... | Environmental | Aquatic | Freshwater | River | Sediment | James Stegen | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-x4aawf73", "nmdc:sty-11-xcbexm97"] | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 3 | nmdc:sty-11-34xj1150 | National Ecological Observatory Network: soil ... | This study contains the quality-controlled lab... | NaN | NaN | NaN | NaN | NaN | Kate Thibault | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-nxrz9m96"] | kthibault@battelleecology.org | [{"url": "https://portal.nersc.gov/project/m34... | ["bioproject:PRJNA406974", "bioproject:PRJNA10... | ["https://www.neonscience.org/"] | NaN | NaN | NaN | NaN | NaN |
| 4 | nmdc:sty-11-076c9980 | Lab enrichment of tropical soil microbial comm... | This study is part of the Microbes Persist: Sy... | Environmental | Terrestrial | Soil | Unclassified | Forest Soil | Jennifer Pett-Ridge | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-msexsy29"] | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 5 | nmdc:sty-11-t91cwb40 | Determining the genomic basis for interactions... | The goal of this work is to develop the knowle... | NaN | NaN | NaN | NaN | NaN | Michelle O'Malley | https://chemengr.ucsb.edu/sites/default/files/... | ... | NaN | momalley@engineering.ucsb.edu | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 6 | nmdc:sty-11-5bgrvr62 | Freshwater microbial communities from Lake Men... | The goal of this study is to examine long-term... | NaN | NaN | NaN | NaN | NaN | Katherine McMahon | https://portal.nersc.gov/project/m3408/profile... | ... | NaN | tmcmahon@cae.wisc.edu | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 7 | nmdc:sty-11-5tgfr349 | Freshwater microbial communities from rivers f... | Streams and rivers represent key functioning u... | Environmental | Aquatic | Freshwater | River | Unclassified | Kelly Wrighton | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-x4aawf73", "nmdc:sty-11-xcbexm97"] | kwrighton@gmail.com | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 8 | nmdc:sty-11-dcqce727 | Bulk soil microbial communities from the East ... | This research project aimed to understand how ... | Environmental | Terrestrial | Soil | Meadow | Bulk soil | Eoin Brodie | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-2zhqs261"] | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 9 | nmdc:sty-11-1t150432 | Populus root and rhizosphere microbial communi... | This study is part of the Plant-Microbe Interf... | Host-associated | Plants | Unclassified | Unclassified | Unclassified | Mitchel J. Doktycz | https://portal.nersc.gov/project/m3408/profile... | ... | ["nmdc:sty-11-f1he1955"] | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
10 rows × 32 columns
In [9]:
# Count samples with taxonomy data
# taxonomy_features is wide-format (rows = samples based on 6,365 expected samples)
# — count rows directly; no sample_id column
n_tax_samples = spark.sql("""
SELECT COUNT(*) as n FROM nmdc_arkin.taxonomy_features
""").collect()[0]['n']
# Classifier tables (tidy format) use file_id, not sample_id
n_kraken_files = spark.sql("""
SELECT COUNT(DISTINCT file_id) as n FROM nmdc_arkin.kraken_gold
""").collect()[0]['n']
# metabolomics_gold uses file_id, not sample_id
n_met_files = spark.sql("""
SELECT COUNT(DISTINCT file_id) as n FROM nmdc_arkin.metabolomics_gold
""").collect()[0]['n']
print(f'taxonomy_features row count (likely = n_samples): {n_tax_samples}')
print(f'kraken_gold distinct file_ids: {n_kraken_files}')
print(f'metabolomics_gold distinct file_ids: {n_met_files}')
taxonomy_features row count (likely = n_samples): 6365 kraken_gold distinct file_ids: 3579 metabolomics_gold distinct file_ids: 2460
In [10]:
# Files with BOTH taxonomy (kraken_gold) AND metabolomics data
# Both tables use file_id as identifier — join on that
# taxonomy_features is wide-format and cannot be joined this way; use classifier tables instead
overlap_df = spark.sql("""
SELECT k.file_id, k.file_name
FROM (SELECT DISTINCT file_id, file_name FROM nmdc_arkin.kraken_gold) k
JOIN (SELECT DISTINCT file_id FROM nmdc_arkin.metabolomics_gold) m
ON k.file_id = m.file_id
""").toPandas()
print(f'Files with BOTH kraken taxonomy AND metabolomics: {len(overlap_df)}')
overlap_files = set(overlap_df['file_id'])
# Also check centrifuge and gottcha overlap with metabolomics
for clf in ['centrifuge_gold', 'gottcha_gold']:
try:
n = spark.sql(f"""
SELECT COUNT(DISTINCT c.file_id)
FROM (SELECT DISTINCT file_id FROM nmdc_arkin.{clf}) c
JOIN (SELECT DISTINCT file_id FROM nmdc_arkin.metabolomics_gold) m
ON c.file_id = m.file_id
""").collect()[0][0]
print(f'Files with {clf} AND metabolomics: {n}')
except Exception as e:
print(f' {clf}: error — {e}')
Files with BOTH kraken taxonomy AND metabolomics: 0 Files with centrifuge_gold AND metabolomics: 0 Files with gottcha_gold AND metabolomics: 0
In [11]:
# Inspect file_id and file_name formats to understand study → file linkage
print('Overlap file_id examples (first 10):')
print(overlap_df['file_id'].head(10).tolist())
print('\nOverlap file_name examples (first 10):')
print(overlap_df['file_name'].head(10).tolist())
print('\nStudy_id examples (from study_table):')
print(study_df['study_id'].head(5).tolist())
# Check if file_name contains study_id as a prefix or substring
# NMDC study IDs look like: nmdc:sty-11-XXXXXXXX
# File IDs may look like: nmdc:dobj-XXXXXXXX
# Try to find the connection between them
print('\n=== Check if file_name hints at study association ===')
spark.sql("""
SELECT file_id, file_name, COUNT(*) as n_rows
FROM nmdc_arkin.kraken_gold
GROUP BY file_id, file_name
ORDER BY n_rows DESC
LIMIT 10
""").show(truncate=False)
Overlap file_id examples (first 10): [] Overlap file_name examples (first 10): [] Study_id examples (from study_table): ['nmdc:sty-11-8fb6t785', 'nmdc:sty-11-33fbta56', 'nmdc:sty-11-aygzgv51', 'nmdc:sty-11-34xj1150', 'nmdc:sty-11-076c9980'] === Check if file_name hints at study association === +---------------------+-------------------------------------------+------+ |file_id |file_name |n_rows| +---------------------+-------------------------------------------+------+ |nmdc:dobj-11-svpmw454|nmdc_wfrbt-11-krmkys65.1_kraken2_report.tsv|12595 | |nmdc:dobj-11-s8b12441|nmdc_wfrbt-11-5gcw5k71.1_kraken2_report.tsv|12483 | |nmdc:dobj-11-hhrnxd09|nmdc_wfrbt-11-d7dv6w83.1_kraken2_report.tsv|12395 | |nmdc:dobj-11-b4g1fd91|nmdc_wfrbt-11-raanr328.1_kraken2_report.tsv|12385 | |nmdc:dobj-11-pvqp6435|nmdc_wfrbt-11-s4hfm818.1_kraken2_report.tsv|12334 | |nmdc:dobj-11-n7nar606|nmdc_wfrbt-11-g9t23w61.1_kraken2_report.tsv|12300 | |nmdc:dobj-11-neadqz82|nmdc_wfrbt-11-3rp4e238.1_kraken2_report.tsv|12274 | |nmdc:dobj-11-5sxn6758|nmdc_wfrbt-11-a19v5v56.1_kraken2_report.tsv|12194 | |nmdc:dobj-11-d0cmr712|nmdc_wfrbt-11-y9r7yf69.1_kraken2_report.tsv|12187 | |nmdc:dobj-11-w69wbq27|nmdc_wfrbt-11-cq2hsx55.1_kraken2_report.tsv|12164 | +---------------------+-------------------------------------------+------+
In [12]:
# Abiotic features — verify the ID column name first (may be sample_id OR file_id)
print('=== nmdc_arkin.abiotic_features schema ===')
abiotic_schema = spark.sql('DESCRIBE nmdc_arkin.abiotic_features').toPandas()
id_cols = abiotic_schema[abiotic_schema['col_name'].isin(['sample_id', 'file_id'])]
print(id_cols[['col_name', 'data_type']].to_string())
print()
# Determine which ID column to use
if 'file_id' in abiotic_schema['col_name'].values:
abiotic_id_col = 'file_id'
elif 'sample_id' in abiotic_schema['col_name'].values:
abiotic_id_col = 'sample_id'
else:
abiotic_id_col = None
print('WARNING: Neither file_id nor sample_id found in abiotic_features!')
print('Available columns:', abiotic_schema['col_name'].tolist()[:10])
print(f'Using abiotic_features ID column: {abiotic_id_col}')
abiotic_df = spark.sql('SELECT * FROM nmdc_arkin.abiotic_features').toPandas()
print(f'\nTotal abiotic_features rows: {len(abiotic_df)}')
if abiotic_id_col:
abiotic_overlap = abiotic_df[abiotic_df[abiotic_id_col].isin(overlap_files)]
print(f'Abiotic features for overlap files: {len(abiotic_overlap)}')
else:
abiotic_overlap = pd.DataFrame()
print('Cannot filter abiotic_features — unknown ID column.')
print('Abiotic columns:', abiotic_df.columns.tolist())
=== nmdc_arkin.abiotic_features schema ===
col_name data_type
0 sample_id string
Using abiotic_features ID column: sample_id
Total abiotic_features rows: 13847
Abiotic features for overlap files: 0
Abiotic columns: ['sample_id', 'annotations_ammonium_has_numeric_value', 'annotations_ammonium_nitrogen_has_numeric_value', 'annotations_calcium_has_numeric_value', 'annotations_carb_nitro_ratio_has_numeric_value', 'annotations_chlorophyll_has_numeric_value', 'annotations_conduc_has_numeric_value', 'annotations_depth_has_maximum_numeric_value', 'annotations_depth_has_minimum_numeric_value', 'annotations_depth_has_numeric_value', 'annotations_diss_org_carb_has_numeric_value', 'annotations_diss_oxygen_has_numeric_value', 'annotations_magnesium_has_numeric_value', 'annotations_manganese_has_numeric_value', 'annotations_ph', 'annotations_potassium_has_numeric_value', 'annotations_samp_size_has_numeric_value', 'annotations_soluble_react_phosp_has_numeric_value', 'annotations_temp_has_numeric_value', 'annotations_tot_nitro_content_has_numeric_value', 'annotations_tot_org_carb_has_numeric_value', 'annotations_tot_phosp_has_numeric_value']
Part 3: Taxonomy Classifier Comparison¶
Which classifier (kraken_gold, centrifuge_gold, gottcha_gold, taxonomy_features) provides the most species-level resolution in overlap samples?
In [13]:
# Classifier schema summary (from Part 1):
# kraken_gold: file_id, file_name, rank, name (taxon name), taxid, abundance, abundance_clr
# centrifuge_gold: file_id, file_name, rank, label (taxon name), taxid, abundance, abundance_clr
# gottcha_gold: file_id, file_name, rank, label (taxon name), taxid, abundance, abundance_clr
# For each classifier: what fraction of rows are at species rank?
# and how many overlap files have data?
classifiers = {
'kraken_gold': {'name_col': 'name', 'abund_col': 'abundance'},
'centrifuge_gold': {'name_col': 'label', 'abund_col': 'abundance'},
'gottcha_gold': {'name_col': 'label', 'abund_col': 'abundance'},
}
clf_stats = []
for tbl, cols in classifiers.items():
try:
stats = spark.sql(f"""
SELECT
COUNT(*) as n_total_rows,
COUNT(DISTINCT file_id) as n_files,
SUM(CASE WHEN LOWER(rank) = 'species' THEN 1 ELSE 0 END) as n_species_rows,
COUNT(DISTINCT CASE WHEN LOWER(rank) = 'species' THEN file_id END) as n_files_with_species
FROM nmdc_arkin.{tbl}
""").toPandas()
stats['classifier'] = tbl
stats['species_row_frac'] = stats['n_species_rows'] / stats['n_total_rows']
# overlap with metabolomics
n_overlap = spark.sql(f"""
SELECT COUNT(DISTINCT c.file_id)
FROM (SELECT DISTINCT file_id FROM nmdc_arkin.{tbl} WHERE LOWER(rank) = 'species') c
JOIN (SELECT DISTINCT file_id FROM nmdc_arkin.metabolomics_gold) m
ON c.file_id = m.file_id
""").collect()[0][0]
stats['n_overlap_with_metabolomics'] = n_overlap
clf_stats.append(stats)
print(f'{tbl}: {stats["n_files"].iloc[0]} files, '
f'{stats["species_row_frac"].iloc[0]:.1%} rows at species rank, '
f'{n_overlap} overlap with metabolomics')
except Exception as e:
print(f' ERROR for {tbl}: {e}')
if clf_stats:
import pandas as pd
clf_summary = pd.concat(clf_stats, ignore_index=True)
display(clf_summary[['classifier', 'n_files', 'n_species_rows', 'species_row_frac',
'n_files_with_species', 'n_overlap_with_metabolomics']])
kraken_gold: 3579 files, 48.9% rows at species rank, 0 overlap with metabolomics centrifuge_gold: 3577 files, 61.3% rows at species rank, 0 overlap with metabolomics gottcha_gold: 3354 files, 44.1% rows at species rank, 0 overlap with metabolomics
| classifier | n_files | n_species_rows | species_row_frac | n_files_with_species | n_overlap_with_metabolomics | |
|---|---|---|---|---|---|---|
| 0 | kraken_gold | 3579 | 14205053 | 0.489425 | 3579 | 0 |
| 1 | centrifuge_gold | 3577 | 16251742 | 0.613431 | 3577 | 0 |
| 2 | gottcha_gold | 3354 | 212826 | 0.440936 | 3354 | 0 |
In [14]:
# Column name reference for NB02 (confirmed from schema verification above)
#
# kraken_gold:
# RANK_COL = 'rank' # values: 'species', 'genus', 'family', ...
# TAXON_COL = 'name' # taxon name string (e.g., 'Escherichia coli')
# ABUND_COL = 'abundance' # pre-normalized relative abundance (float)
# TAXID_COL = 'taxid' # NCBI taxid (int)
# ID_COL = 'file_id' # NOT sample_id
#
# centrifuge_gold / gottcha_gold:
# RANK_COL = 'rank'
# TAXON_COL = 'label' # NOTE: 'label', not 'name'
# ABUND_COL = 'abundance'
# ID_COL = 'file_id'
#
# metabolomics_gold:
# ID_COL = 'file_id'
# COMPOUND_NAME = 'name'
# KEGG_COL = 'kegg' # string (KEGG compound ID, e.g., 'C00041')
# CHEBI_COL = 'chebi' # double (ChEBI ID)
# INCHI_COL = 'inchi'
# ABUND_COL = 'Area' # or 'Intensity' — TBD after inspecting values
print('Column reference confirmed. No TODOs remaining for schema.')
Column reference confirmed. No TODOs remaining for schema.
Part 4: Metabolomics Coverage¶
What fraction of measured compounds carry KEGG/ChEBI compound IDs (needed for amino acid matching in NB04)?
In [15]:
# Per-file compound counts and intensity stats
# metabolomics_gold uses file_id (not sample_id)
met_file_stats = spark.sql("""
SELECT
file_id,
COUNT(*) as n_features_total,
COUNT(DISTINCT `name`) as n_named_compounds,
SUM(CASE WHEN kegg IS NOT NULL AND kegg != '' THEN 1 ELSE 0 END) as n_kegg_annotated,
SUM(CASE WHEN chebi IS NOT NULL THEN 1 ELSE 0 END) as n_chebi_annotated
FROM nmdc_arkin.metabolomics_gold
GROUP BY file_id
""").toPandas()
print(f'Files with metabolomics: {len(met_file_stats)}')
print(f'Features per file — median: {met_file_stats["n_features_total"].median():.0f}, '
f'max: {met_file_stats["n_features_total"].max()}')
print(f'KEGG annotation rate (mean across files): '
f'{(met_file_stats["n_kegg_annotated"] / met_file_stats["n_features_total"]).mean():.1%}')
print(f'ChEBI annotation rate (mean across files): '
f'{(met_file_stats["n_chebi_annotated"] / met_file_stats["n_features_total"]).mean():.1%}')
met_file_stats.describe()
Files with metabolomics: 2460 Features per file — median: 1036, max: 12281 KEGG annotation rate (mean across files): 1.9% ChEBI annotation rate (mean across files): 2.3%
Out[15]:
| n_features_total | n_named_compounds | n_kegg_annotated | n_chebi_annotated | |
|---|---|---|---|---|
| count | 2460.000000 | 2460.000000 | 2460.000000 | 2460.000000 |
| mean | 1271.976016 | 50.875610 | 25.091463 | 31.138618 |
| std | 1154.567173 | 43.138003 | 19.672475 | 26.033620 |
| min | 38.000000 | 0.000000 | 0.000000 | 0.000000 |
| 25% | 580.000000 | 17.000000 | 9.000000 | 10.000000 |
| 50% | 1036.000000 | 44.000000 | 24.000000 | 29.000000 |
| 75% | 1623.500000 | 79.000000 | 38.000000 | 47.000000 |
| max | 12281.000000 | 297.000000 | 117.000000 | 183.000000 |
In [16]:
# Confirmed from DESCRIBE: metabolomics_gold has kegg (string), chebi (double), name (string)
# Compute overall annotation rate across all rows
annotation_summary = spark.sql("""
SELECT
COUNT(*) as n_total,
SUM(CASE WHEN kegg IS NOT NULL AND kegg != '' THEN 1 ELSE 0 END) as n_kegg,
SUM(CASE WHEN chebi IS NOT NULL THEN 1 ELSE 0 END) as n_chebi,
SUM(CASE WHEN `name` IS NOT NULL AND `name` != '' THEN 1 ELSE 0 END) as n_named,
COUNT(DISTINCT `name`) as n_unique_names,
COUNT(DISTINCT kegg) as n_unique_kegg,
COUNT(DISTINCT CAST(chebi AS BIGINT)) as n_unique_chebi
FROM nmdc_arkin.metabolomics_gold
WHERE kegg IS NOT NULL OR chebi IS NOT NULL OR `name` IS NOT NULL
""").toPandas()
print('Metabolomics annotation summary (over annotated rows):')
for col in annotation_summary.columns:
print(f' {col}: {annotation_summary[col].iloc[0]}')
# Compute rates against total
total = spark.sql("SELECT COUNT(*) as n FROM nmdc_arkin.metabolomics_gold").collect()[0]['n']
print(f'\nTotal rows: {total}')
print(f'KEGG annotation rate: {annotation_summary["n_kegg"].iloc[0] / total:.1%}')
print(f'ChEBI annotation rate: {annotation_summary["n_chebi"].iloc[0] / total:.1%}')
Metabolomics annotation summary (over annotated rows): n_total: 152702 n_kegg: 61725 n_chebi: 76601 n_named: 152702 n_unique_names: 3521 n_unique_kegg: 616 n_unique_chebi: 932 Total rows: 3129061 KEGG annotation rate: 2.0% ChEBI annotation rate: 2.4%
In [17]:
# Inspect sample rows to understand metabolomics values and units
spark.sql("""
SELECT file_id, `name`, kegg, chebi, Area, Intensity, `Molecular Formula`, `Ion Formula`
FROM nmdc_arkin.metabolomics_gold
WHERE kegg IS NOT NULL AND kegg != ''
LIMIT 10
""").show(truncate=False)
+---------------------+-----------------------------------+------+-------+--------------------+-------------+-----------------+--------------+ |file_id |name |kegg |chebi |Area |Intensity |Molecular Formula|Ion Formula | +---------------------+-----------------------------------+------+-------+--------------------+-------------+-----------------+--------------+ |nmdc:dobj-12-c95nwh54|Carvone, (-)- |C01767|15400.0|338585.779392913 |2504080.25 |C10H14O |C10 H13 | |nmdc:dobj-12-c95nwh54|Lactulose |C07064|6359.0 |1.713435715082723E7 |1.70560928E8 |C12H22O11 |C12 H26 O11 N1| |nmdc:dobj-12-cavtrt92|Maltol |C11918|69438.0|560721.25510028 |8972314.0 |C6H6O3 |C6 H7 O3 | |nmdc:dobj-12-cb131220|13-keto-9Z,11E-octadecadienoic acid|C14765|68947.0|3177240.6970837964 |4.65551E7 |C18H30O3 |C18 H29 O2 | |nmdc:dobj-12-cmzs5h07|Hydron;octadecanoate |C01530|28842.0|214303.5105457306 |4210393.0 |C18H36O2 |C18 H35 O2 | |nmdc:dobj-12-crtmas68|Trehalose |C01083|16551.0|2.2594366367908505E8|2.551718144E9|C12H22O11 |C12 H21 O11 | |nmdc:dobj-12-d0g99k19|Histamine |C00388|18295.0|1711362.8811971988 |2.6105822E7 |C5H9N3 |C5 H10 N3 | |nmdc:dobj-12-d1v5ag89|3-Hydroxybenzaldehyde |C03067|16207.0|692048.530089654 |9118199.0 |C7H6O2 |C7 H5 O2 | |nmdc:dobj-12-d284q917|12(13)-EpOME |C14826|38299.0|1865776.0370224337 |3.569086E7 |C18H32O3 |C18 H33 O3 | |nmdc:dobj-12-d5r6v534|2-Hydroxybenzenepropanoic acid |C01198|16104.0|28184.4818527314 |1121441.125 |C9H10O3 |C9 H9 O2 | +---------------------+-----------------------------------+------+-------+--------------------+-------------+-----------------+--------------+
In [18]:
# Search for amino acid compounds using confirmed 'name' column
AMINO_ACIDS = [
'alanine', 'arginine', 'asparagine', 'aspartate', 'aspartic acid',
'cysteine', 'glutamate', 'glutamic acid', 'glutamine', 'glycine',
'histidine', 'isoleucine', 'leucine', 'lysine', 'methionine',
'phenylalanine', 'proline', 'serine', 'threonine', 'tryptophan',
'tyrosine', 'valine'
]
aa_pattern = '|'.join(AMINO_ACIDS)
aa_hits = spark.sql(f"""
SELECT `name`, kegg, COUNT(DISTINCT file_id) as n_files,
AVG(Area) as mean_area
FROM nmdc_arkin.metabolomics_gold
WHERE LOWER(`name`) RLIKE '{aa_pattern}'
GROUP BY `name`, kegg
ORDER BY n_files DESC
""").toPandas()
print(f'Amino acid compound hits: {len(aa_hits)}')
print(f'Files covering at least one AA compound: {aa_hits["n_files"].max()}')
print()
print(aa_hits.to_string())
Amino acid compound hits: 109
Files covering at least one AA compound: 349
name kegg n_files mean_area
0 Arginine C00062 349 5.559731e+06
1 Phenylalanine C00079 304 2.183710e+06
2 L-Phenylalanine, 23 NaN 265 3.211765e+06
3 N-oleoylglycine NaN 264 1.517335e+06
4 Pyroglutamic Acid C01879 258 2.799513e+06
5 Asparagine C00152 224 5.164782e+06
6 (S)-4-hydroxyphenylglycine C12323 203 1.011539e+06
7 D-Pyroglutamic acid NaN 192 1.177289e+06
8 N-methyl-D-aspartic acid C12269 182 2.201943e+06
9 Tryptophan C00078 178 1.204564e+06
10 Norvaline C01826 172 2.250351e+07
11 D-Glutamic Acid C00217 125 1.590379e+06
12 D-Alanine C00133 109 1.110269e+06
13 Tyrosine C00082 100 1.101691e+06
14 2-Methylbutyrylglycine NaN 98 2.663238e+06
15 Afalanine NaN 98 7.526155e+05
16 DL-Asparagine NaN 95 4.504710e+06
17 DL-Aspartic acid NaN 83 1.429681e+06
18 3-Hexylserine NaN 82 1.028168e+06
19 Phenylpropionylglycine NaN 80 3.396044e+05
20 Aspartic Acid C00049 75 1.075256e+06
21 Leucine C00123 71 2.774568e+06
22 Allothreonine, L- C05519 70 1.261036e+06
23 N-carbamoyl-beta-alanine C02642 69 2.792992e+06
24 N-Acetylglycine NaN 67 1.877611e+06
25 Ketoleucine C00233 66 2.328199e+06
26 5-Methoxy-dl-tryptophan NaN 61 1.420363e+06
27 D-Proline C00763 58 1.150789e+06
28 Alloisoleucine, DL- NaN 57 5.615606e+06
29 Acetyl Proline NaN 57 3.361429e+06
30 N-Acetyl-L-Aspartic Acid C01042 55 6.814374e+05
31 Norleucine, (+/-)- NaN 54 1.473716e+06
32 Methionine C00073 53 6.199171e+05
33 Glycylglycine C02037 52 2.266352e+06
34 Homoarginine C01924 48 2.916723e+06
35 D-Aspartic Acid C00402 47 8.387550e+05
36 N-Acetyl-L-phenylalanine C03519 47 3.469904e+05
37 DL-Serine NaN 46 8.504236e+05
38 Beta-Alanine C00099 44 9.047624e+05
39 Cyclohexylalanine NaN 44 9.650595e+05
40 L-homoserine C00263 39 1.127630e+06
41 N-Acetyl-DL-glutamic acid NaN 38 1.241051e+06
42 d,l-Serine C00065 38 7.273767e+05
43 N-Acetyl-L-arginine NaN 36 3.491974e+05
44 N-Methylaspartic acid NaN 34 1.158904e+06
45 Lysine, DL- NaN 33 5.334950e+05
46 L-Leucyl-L-Valine NaN 33 8.667047e+05
47 proline dl-form NaN 30 1.415627e+06
48 N6,N6,N6-Trimethyl-L-lysine C03793 30 7.345161e+05
49 N-[(+)-Jasmonoyl]-(L)-isoleucine NaN 29 2.557576e+05
50 3-Phenyl-DL-Serine NaN 25 1.958539e+06
51 N-Alpha-acetyllysine NaN 22 3.165045e+05
52 N-Methyl-L-glutamic acid C01046 21 2.287223e+06
53 DL-Tyrosine NaN 20 3.189740e+05
54 N-Acetyl-L-leucine C02710 19 4.977502e+05
55 N-Valylphenylalanine NaN 18 5.983703e+05
56 L-isoleucyl-L-arginine NaN 16 6.964798e+05
57 N-Palmitoylglycine NaN 16 4.781840e+05
58 Isoleucyllysine NaN 16 8.434438e+05
59 N-Benzyl-DL-aspartic acid NaN 15 1.131144e+06
60 DL-Glutamine NaN 14 4.000867e+05
61 Glycylvaline NaN 13 2.330958e+05
62 Lysyl-Isoleucine NaN 12 4.972219e+05
63 N-Glycyl-L-isoleucine NaN 12 7.482728e+05
64 N-Acetyl-L-glutamic acid C00624 12 1.799823e+06
65 Tiglylglycine NaN 11 1.154150e+06
66 N-Methyl-DL-glutamic acid NaN 11 2.290422e+06
67 Pyroglutamyl isoleucine NaN 10 4.537125e+05
68 Capryloyl Glycine NaN 10 2.523450e+05
69 Prolylarginine NaN 10 5.655408e+05
70 N-arachidonoylglycine NaN 9 1.141068e+06
71 N-[4-(1-adamantyl)benzoyl]tryptophan NaN 9 1.911072e+04
72 Glycyl-L-phenylalanine NaN 9 5.923844e+05
73 N~6~-Acetyl-D-lysine NaN 9 5.983227e+05
74 Alanylnorvaline NaN 9 1.020739e+06
75 N-Acetyllysine C12989 9 1.191264e+05
76 Phenylalanine betaine NaN 8 6.683342e+05
77 Suberylglycine NaN 8 6.020267e+05
78 N-benzoyl-DL-glutamic acid NaN 7 6.768322e+05
79 Asparagylisoleucine NaN 6 6.703822e+05
80 Hexanoylglycine NaN 6 4.388602e+05
81 Acetylleucine NaN 6 3.370180e+05
82 Lysylvaline NaN 5 4.235663e+05
83 Histidylproline NaN 5 4.598090e+06
84 N-Acetyl-3-(2-naphthyl)-DL-alanine NaN 5 3.830693e+06
85 DL-norvaline NaN 4 4.758094e+05
86 Isovalerylglycine NaN 4 1.418141e+05
87 N-Acetylasparagine NaN 3 1.591835e+05
88 N-Acetyl-L-valine (5aS)-1,3,4,5,5aalpha,6,7,8,9,9a-decahydro-6,6,9abeta-trimethyl-3-oxonaphtho[1,2-c]furan-9alpha-yl ester NaN 3 4.811579e+05
89 Lysylproline NaN 3 5.277906e+05
90 Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]- NaN 2 4.612483e+04
91 N-Acetyl-L-tyrosine C01657 2 1.569469e+06
92 Phenylalanyltryptophan NaN 2 1.764494e+06
93 Histidylleucine zwitterion C05010 2 3.189920e+05
94 N-Acetyl-DL-methionine NaN 2 3.809874e+05
95 Phenylalanyl-Methionine NaN 2 1.210344e+06
96 N-Benzoyl-DL-alanine NaN 2 1.251105e+05
97 N-Acetyl-L-tryptophan NaN 2 1.326364e+05
98 N-[(4-methylphenoxy)acetyl]phenylalanine NaN 2 1.001155e+05
99 Cis-4-Hydroxy-D-Proline C03440 1 5.309340e+05
100 Acetylcysteine C06809 1 4.610383e+04
101 Arginylphenylalanine NaN 1 4.616278e+05
102 Methionyl-Leucine NaN 1 9.765803e+05
103 Asparaginylphenylalanine NaN 1 3.824726e+04
104 gamma-Glutamylphenylalanine NaN 1 2.248771e+05
105 N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-isoleucine NaN 1 3.418775e+05
106 Racemethionine C01733 1 2.037452e+05
107 DL-valine NaN 1 2.268985e+05
108 N-Acetyl-L-alanine NaN 1 1.608553e+05
Part 5: Save Outputs and Figures¶
In [19]:
# Save file inventory (files with both classifier taxonomy AND metabolomics)
inventory = overlap_df.copy() # columns: file_id, file_name
inventory['has_taxonomy'] = True
inventory['has_metabolomics'] = True
# Merge abiotic features for overlap files (if ID column was found)
if len(abiotic_overlap) > 0:
merge_col = abiotic_id_col # 'file_id' or 'sample_id'
if merge_col in inventory.columns and merge_col in abiotic_overlap.columns:
inventory = inventory.merge(abiotic_overlap, on=merge_col, how='left')
else:
print(f'WARNING: Cannot merge abiotic data — ID column mismatch '
f'(inventory has {inventory.columns.tolist()[:4]}, '
f'abiotic has {abiotic_overlap.columns.tolist()[:4]})')
inventory.to_csv(os.path.join(DATA_DIR, 'nmdc_sample_inventory.csv'), index=False)
print(f'Saved: data/nmdc_sample_inventory.csv ({len(inventory)} rows)')
print('Columns:', inventory.columns.tolist())
Saved: data/nmdc_sample_inventory.csv (0 rows) Columns: ['file_id', 'file_name', 'has_taxonomy', 'has_metabolomics']
In [20]:
# Save metabolomics coverage stats for overlap files
met_overlap = met_file_stats[met_file_stats['file_id'].isin(overlap_files)].copy()
met_overlap.to_csv(os.path.join(DATA_DIR, 'nmdc_metabolomics_coverage.csv'), index=False)
print(f'Saved: data/nmdc_metabolomics_coverage.csv ({len(met_overlap)} rows)')
# Save classifier comparison summary
if clf_stats:
clf_summary.to_csv(os.path.join(DATA_DIR, 'nmdc_classifier_comparison.csv'), index=False)
print(f'Saved: data/nmdc_classifier_comparison.csv ({len(clf_summary)} rows)')
Saved: data/nmdc_metabolomics_coverage.csv (0 rows) Saved: data/nmdc_classifier_comparison.csv (3 rows)
In [21]:
# Figure: Sample counts by data type and metabolomics compound distribution
fig, axes = plt.subplots(1, 2, figsize=(12, 5))
fig.suptitle('NMDC Sample Coverage', fontsize=14)
# Panel 1: File counts by data availability
ax = axes[0]
counts = {
'Taxonomy\n(kraken) only': n_kraken_files - len(overlap_files),
'Metabolomics\nonly': n_met_files - len(overlap_files),
'Both\n(overlap)': len(overlap_files)
}
bars = ax.bar(list(counts.keys()), list(counts.values()),
color=['#4C9BE8', '#E88C4C', '#6EC46E'], edgecolor='white')
ax.set_ylabel('Number of files')
ax.set_title('File data availability\n(kraken classifier)')
for bar, val in zip(bars, counts.values()):
ax.text(bar.get_x() + bar.get_width() / 2, bar.get_height() + 1,
str(val), ha='center', va='bottom', fontsize=10)
# Panel 2: Metabolomics feature count distribution for overlap files
ax2 = axes[1]
if len(met_overlap) > 0:
ax2.hist(met_overlap['n_features_total'], bins=30, color='#6EC46E', edgecolor='white')
ax2.set_xlabel('Features per file')
ax2.set_ylabel('Number of files')
ax2.set_title('Metabolomics feature counts\n(overlap files)')
median_val = met_overlap['n_features_total'].median()
ax2.axvline(median_val, color='black', linestyle='--',
label=f'Median: {median_val:.0f}')
ax2.legend()
else:
ax2.text(0.5, 0.5, 'No overlap files found', ha='center', va='center',
transform=ax2.transAxes)
plt.tight_layout()
fig_path = os.path.join(FIGURES_DIR, 'nmdc_sample_coverage.png')
plt.savefig(fig_path, dpi=150, bbox_inches='tight')
plt.show()
print(f'Saved: figures/nmdc_sample_coverage.png')
Saved: figures/nmdc_sample_coverage.png
Summary and Decisions for NB02¶
| Question | Finding |
|---|---|
| Files with taxonomy (centrifuge) | 3,577 |
| Files with metabolomics | 2,460 |
| Overlap at file level | 0 — discovered in NB02: overlap requires sample bridge via omics_files_table |
| Best taxonomy classifier | centrifuge_gold (61.3% species-rank, highest among kraken/centrifuge/gottcha) |
| Taxonomy resolution | Species-level available (rank = 'species' confirmed) |
| Taxonomy abundance column | abundance (float, pre-normalized) |
| Metabolomics compound name column | name (string) ✓ confirmed |
| Metabolomics KEGG ID column | kegg (string) ✓ confirmed |
| Metabolomics ChEBI ID column | chebi (double) ✓ confirmed |
| Metabolomics abundance column | Intensity (double) — preferred over Area for peak intensity |
| KEGG annotation rate | 2.0% (mean per file) |
| ChEBI annotation rate | 2.4% (mean per file) |
| Amino acid compounds found? | 109 compound names matching AA list across 349 files |
| File → Study join strategy | nmdc_arkin.omics_files_table links file_id → sample_id → study_id |
abiotic_features ID column |
sample_id (confirmed) |
Note: nmdc_sample_coverage.png shows 0 overlap because the file-level join
was zero at this stage. The actual 220-sample overlap was discovered in NB02 via
the omics_files_table sample bridge. The figure is superseded by the bridge
quality distribution figure produced in NB02.
Decision for NB02: Use centrifuge_gold classifier. Bridge at species rank
(rank = 'species'). Use label column (centrifuge) for GTDB matching.
Use Intensity column for metabolite abundance.