her_plot_blueprint.py

import pandas as pd
import matplotlib.pyplot as plt
from flask import Blueprint, render_template_string, request, jsonify, Response
import os
from sklearn.decomposition import PCA
from sklearn.preprocessing import StandardScaler
import numpy as np
import json
from scipy.optimize import curve_fit
from scipy.stats import linregress

# Create Blueprint
her_plot_bp = Blueprint('her_plot', __name__, url_prefix='/her')

# Atomic weights for conversion between atomic and weight fractions
ATOMIC_WEIGHTS = {
    'Ag': 107.8682, 'Au': 196.966569, 'Cd': 112.411, 'Cu': 63.546, 'Ga': 69.723,
    'Hg': 200.59, 'In': 114.818, 'Mn': 54.938044, 'Mo': 95.96, 'Nb': 92.90637,
    'Ni': 58.6934, 'Pd': 106.42, 'Pt': 195.084, 'Rh': 102.90550, 'Sn': 118.710,
    'Tl': 204.38, 'W': 183.84, 'Zn': 65.38
}

# Voltage conversion functions
def lin_fxn(x, a, b):
    return a*x+b

def fit_lin(X, Y):
    params, covariance = curve_fit(lin_fxn, X, Y)
    a_fit, b_fit = params
    return (a_fit, b_fit)

def est_x(x, X, Y):
    fit = fit_lin(X, Y)
    x = fit[0]*x+fit[1]
    return x

def load_calibration_data_for_voltage_conversion(custom_params=None):
    """Load calibration data for voltage conversion from full cell to half cell."""
    # Default experiment conditions: Neutral CO2RR in 4cm2 cell, Sputtered Copper Catalyst, 0.1M Bicarbonate - ref electrode (3M kcl) 230mV vs SHE
    default_params = {
        'ref_pot': 0.23,  # V Ag/AgCl electrode
        'cathode_pH': 10,
        'anode_pH': 3,
        'geo_area': 4,  # cm2
        'membrane_loss': 0.1,  # V
        # Note: anode_measured_potential_vs_ref is now interpolated from calibration data
    }
    
    # Use custom parameters if provided, otherwise use defaults
    if custom_params:
        params = {**default_params, **custom_params}
    else:
        params = default_params
    
    ref_pot = params['ref_pot']
    cathode_pH = params['cathode_pH']
    anode_pH = params['anode_pH']
    Nern_pH_loss = (cathode_pH-anode_pH)*0.059 
    geo_area = params['geo_area']
    membrane_loss = params['membrane_loss']
    
    # Measurements from calibration work
    j = np.array([50,100,200])
    cathode_pot = np.array([-1.62,-2.0,-2.3])
    cathode_R = np.array([0.48,0.34,0.3])
    anode_pot = np.array([1.3,1.35,1.4])
    anode_R = np.array([0,0,0]) #almost negligible
    fullcell_pot = np.array([3,3.4,3.7])
    fullcell_R = np.array([0.47,0.35,0.3])
    
    n = len(cathode_pot)
    cathode_pot_corr = np.zeros(n)
    anode_pot_corr = np.zeros(n)
    cathode_overpot = np.zeros(n)
    anode_overpot = np.zeros(n)
    fullcell_pot_corr = np.zeros(n)

    for i in range(0, n):
        cathode_pot_corr[i] = correct_potential(cathode_pot[i], cathode_R[i], cathode_pH, j[i], geo_area, ref_pot)
        anode_pot_corr[i] = correct_potential(anode_pot[i], anode_R[i], anode_pH, j[i], geo_area, ref_pot)
        cathode_overpot[i] = get_overpotential(cathode_pot_corr[i],0.08)
        anode_overpot[i] = get_overpotential(anode_pot_corr[i], 1.23)

        fullcell_pot_corr[i] = fullcell_pot[i]-fullcell_R[i]*j[i]/1000*geo_area

    conditions_dict = {
        'ref pot': ref_pot,
        'cathode pH': cathode_pH,
        'anode pH': anode_pH,
        'Nern pH loss': Nern_pH_loss,
        'geo area': geo_area,
        'membrane loss': membrane_loss,
    }
    measurements_dict = {
        'j': j, 'cathode pot': cathode_pot, 'cathode R': cathode_R, 'anode pot': anode_pot, 'anode R': anode_R, 
        'fullcell pot': fullcell_pot, 'fullcell R': fullcell_R,
    }

    data_dict = {
        'cathode pot corr': cathode_pot_corr, 'anode pot corr': anode_pot_corr,
        'cathode overpot': cathode_overpot, 'anode overpot': anode_overpot, 'fullcell pot corr': fullcell_pot_corr    
    }
    return {'measurements': measurements_dict, 'conditions': conditions_dict, 'extracted params': data_dict}

def she2rhe(ushe, pH, ref_pot):
    ushe = ushe+ref_pot+(0.059*pH)
    return ushe

def rhe2she(urhe, pH, ref_pot):
    urhe = urhe - (0.059 * pH)
    return urhe

def correct_potential(pot, R, pH, j, area, ref_pot):
    if pot<0:
        corrected_pot = she2rhe(pot+j/1000*area*R,pH, ref_pot)
    else:
        corrected_pot = she2rhe(pot-j/1000*area*R,pH, ref_pot)
    return corrected_pot

def interpolate_cathode_R(current_density):
    """
    Interpolate cathode resistance R from log(j) vs R calibration data.
    
    Calibration data:
    j = [50, 100, 200] mA/cm²
    R = [0.48, 0.34, 0.3] ohm
    
    Fits log(j) vs R and interpolates R for given current density.
    """
    # Calibration data
    j_array = np.array([50, 100, 200])  # mA/cm²
    R_array = np.array([0.48, 0.34, 0.3])  # ohm
    
    # Convert to log scale for j
    log_j = np.log10(j_array)
    
    # Fit linear relationship: R = a * log10(j) + b
    fit_params = np.polyfit(log_j, R_array, 1)
    a, b = fit_params
    
    # Interpolate R for given current density (convert mA/cm² to mA/cm², already in correct units)
    if current_density <= 0:
        # Use minimum R if current density is too small
        return R_array[-1]  # Use the smallest R (at highest j)
    
    log_j_input = np.log10(current_density)
    R_interpolated = a * log_j_input + b
    
    # Clamp to reasonable bounds (between min and max R values)
    R_interpolated = np.clip(R_interpolated, R_array.min(), R_array.max())
    
    return R_interpolated

def interpolate_anode_potential_vs_ref(current_density):
    """
    Interpolate anode measured potential vs reference from log(j) vs anode_pot calibration data.
    
    Calibration data:
    j = [50, 100, 200] mA/cm²
    anode_pot = [1.3, 1.35, 1.4] V
    
    Fits log(j) vs anode_pot and interpolates anode_pot for given current density.
    """
    # Calibration data
    j_array = np.array([50, 100, 200])  # mA/cm²
    anode_pot_array = np.array([1.3, 1.35, 1.4])  # V
    
    # Convert to log scale for j
    log_j = np.log10(j_array)
    
    # Fit linear relationship: anode_pot = a * log10(j) + b
    fit_params = np.polyfit(log_j, anode_pot_array, 1)
    a, b = fit_params
    
    # Interpolate anode_pot for given current density
    if current_density <= 0:
        # Use minimum anode_pot if current density is too small
        return anode_pot_array[0]  # Use the smallest anode_pot (at lowest j)
    
    log_j_input = np.log10(current_density)
    anode_pot_interpolated = a * log_j_input + b
    
    # Clamp to reasonable bounds (between min and max anode_pot values)
    anode_pot_interpolated = np.clip(anode_pot_interpolated, anode_pot_array.min(), anode_pot_array.max())
    
    return anode_pot_interpolated

def cell2rhe(vcell, ref_pot, anode_pH, 
              membrane_loss, Nern_pH_loss, current_density, geo_area,
              custom_anode_potential_vs_ref=None, custom_R_cathode=None):
    """
    Convert full cell voltage to cathode potential vs RHE.
    
    Steps (matching notebook example):
    1. Interpolate anode measured potential vs reference from calibration data (or use custom value)
    2. Convert anode measured potential (vs reference) to RHE:
       V_anode_RHE = anode_measured_potential_vs_ref + ref_pot + 0.059 * anode_pH
    3. Calculate cathode RHE (before IR correction):
       V_cathode_RHE = (V_anode_RHE + membrane_loss + Nern_pH_loss) - full_cell_V
    4. Interpolate cathode resistance from calibration data (or use custom value)
    5. Apply IR correction:
       V_cathode_RHE = V_cathode_RHE - (i/1000 * R * A)
       where i is current density in A/cm², R is interpolated resistance, A is geometric area
    
    Parameters:
    -----------
    custom_anode_potential_vs_ref : float, optional
        Custom anode measured potential vs reference (V). If provided, overrides interpolation.
    custom_R_cathode : float, optional
        Custom cathode resistance (Ω). If provided, overrides interpolation.
    """
    # Step 1: Interpolate anode measured potential vs reference (or use custom value)
    if custom_anode_potential_vs_ref is not None:
        anode_measured_potential_vs_ref = custom_anode_potential_vs_ref
    else:
        anode_measured_potential_vs_ref = interpolate_anode_potential_vs_ref(current_density)
    
    # Step 2: Convert anode measured potential to RHE
    v_anode_rhe = anode_measured_potential_vs_ref + ref_pot + 0.059 * anode_pH
    
    # Step 3: Calculate cathode RHE with membrane and Nernst pH losses (before IR correction)
    v_cathode_rhe = (v_anode_rhe + membrane_loss + Nern_pH_loss) - vcell
    
    # Step 4: Interpolate cathode resistance from calibration data (or use custom value)
    if custom_R_cathode is not None:
        R = custom_R_cathode
    else:
        R = interpolate_cathode_R(current_density)  # current_density in mA/cm², R in ohm
    
    # Step 5: Apply IR correction
    # Convert current density from mA/cm² to A/cm² and apply IR correction
    # i/1000 converts mA/cm² to A/cm²
    IR_drop = (current_density / 1000.0) * R * geo_area
    v_cathode_rhe = v_cathode_rhe - IR_drop
    
    return v_cathode_rhe

def get_overpotential(pot, pot_theory):
    overpot = abs(pot-pot_theory)
    return overpot

def fullcell2halfcell(vcell, current_density, custom_params=None):
    '''
    Main function to convert a voltage value from full cell to half cell vs she or rhe
    
    Parameters:
    -----------
    vcell : float
        Full cell voltage (V)
    current_density : float
        Current density (mA/cm²)
    custom_params : dict, optional
        Custom parameters for voltage conversion
    '''
    cali_dict = load_calibration_data_for_voltage_conversion(custom_params)
    
    # Extract custom values if provided
    custom_anode_pot = custom_params.get('anode_measured_potential_vs_ref') if custom_params else None
    custom_R = custom_params.get('R_cathode') if custom_params else None
    
    urhe = cell2rhe(vcell, 
                    cali_dict['conditions']['ref pot'],
                    cali_dict['conditions']['anode pH'],
                    cali_dict['conditions']['membrane loss'],
                    cali_dict['conditions']['Nern pH loss'],
                    current_density,
                    cali_dict['conditions']['geo area'],
                    custom_anode_potential_vs_ref=custom_anode_pot,
                    custom_R_cathode=custom_R)
    # Use cathode_pH from calibration dict (which includes custom params if provided)
    ushe = rhe2she(urhe, cali_dict['conditions']['cathode pH'], cali_dict['conditions']['ref pot'])
    
    return ushe, urhe

def convert_atomic_to_weight_fraction(df, element_columns):
    """
    Convert atomic fraction to weight fraction for elemental compositions.
    """
    df_converted = df.copy()
    
    for col in element_columns:
        if col in df_converted.columns and col in ATOMIC_WEIGHTS:
            df_converted[col] = df_converted[col] * ATOMIC_WEIGHTS[col]
    
    # Normalize to get weight fractions (0-1 scale)
    for idx, row in df_converted.iterrows():
        total_weight = sum(row[col] for col in element_columns if col in df_converted.columns and col in ATOMIC_WEIGHTS)
        if total_weight > 0:
            for col in element_columns:
                if col in df_converted.columns and col in ATOMIC_WEIGHTS:
                    df_converted.at[idx, col] = row[col] / total_weight
    
    return df_converted

def load_original_data():
    """Load the original data from CSV file or current data from dashboard"""
    try:
        # First try to load current data from dashboard
        current_data_file = "Data/current_data_her.json"
        if os.path.exists(current_data_file):
            with open(current_data_file, 'r') as f:
                saved_data = json.load(f)
            
            if isinstance(saved_data, dict) and 'data' in saved_data and 'columns' in saved_data:
                current_data = saved_data['data']
                column_order = saved_data['columns']
                df = pd.DataFrame(current_data, columns=column_order)
            elif isinstance(saved_data, list):
                df = pd.DataFrame(saved_data)
            else:
                df = pd.DataFrame(saved_data)
            
            # Filter for HER reaction if reaction column exists
            if 'reaction' in df.columns:
                df = df[df['reaction'] == 'HER'].copy()
                df = df.drop('reaction', axis=1)
            
            print(f"DEBUG: Available columns after loading HER data: {list(df.columns)}")
            print(f"DEBUG: Data shape: {df.shape}")
            print(f"DEBUG: Voltage columns present: {[col for col in df.columns if 'voltage' in col.lower()]}")
            
            return df
    except Exception as e:
        print(f"Could not load current data: {e}")
    
    # Fallback to original CSV data
    try:
        df = pd.read_csv("Data/DashboardData.csv")
        if 'reaction' in df.columns:
            df = df[df['reaction'] == 'HER'].copy()
            df = df.drop('reaction', axis=1)
        return df
    except Exception as e:
        print(f"Could not load CSV data: {e}")
        return pd.DataFrame()

def calculate_pca_components(df):
    """Calculate PCA components from elemental composition data."""
    if df.empty or len(df) < 2:
        df['PCA1'] = np.nan
        df['PCA2'] = np.nan
        return df
    
    # Get only elemental composition columns
    voltage_cols_to_exclude = ['voltage_mean', 'voltage_std', 'voltage']
    composition_col = 'xrf composition' if 'xrf composition' in df.columns else 'target composition'
    element_cols = [col for col in df.columns if col not in ['sample id', 'source', 'batch number', 'batch date', 'current density', composition_col, 'target composition', 'xrf composition', 'rep'] + voltage_cols_to_exclude and not col.startswith('fe_') and not col.startswith('partial_current_') and not col.startswith('max_partial_current_') and not col.endswith('std')]
    
    # Filter out non-numeric columns
    numeric_element_cols = []
    for col in element_cols:
        try:
            if pd.to_numeric(df[col], errors='coerce').notna().sum() >= 2:
                numeric_element_cols.append(col)
        except:
            continue
    
    if len(numeric_element_cols) < 2:
        df['PCA1'] = np.nan
        df['PCA2'] = np.nan
        return df
    
    # Prepare data for PCA
    pca_data = df[numeric_element_cols].copy()
    for col in pca_data.columns:
        pca_data[col] = pd.to_numeric(pca_data[col], errors='coerce')
    pca_data = pca_data.fillna(0)
    
    if pca_data.sum().sum() == 0:
        df['PCA1'] = 0
        df['PCA2'] = 0
        return df
    
    try:
        # Standardize and apply PCA
        scaler = StandardScaler()
        pca_data_scaled = scaler.fit_transform(pca_data)
        pca = PCA(n_components=2)
        pca_components = pca.fit_transform(pca_data_scaled)
        
        df['PCA1'] = pca_components[:, 0]
        df['PCA2'] = pca_components[:, 1]
    except Exception as e:
        print(f"PCA calculation failed: {e}")
        df['PCA1'] = np.nan
        df['PCA2'] = np.nan
    
    return df

def format_column_name(column_name):
    """Format column names to be more readable."""
    if column_name in ['voltage_mean', 'voltage']:
        return 'Full Cell Voltage (V)'
    elif column_name == 'voltage_she':
        return 'Est. Half-cell potential vs SHE (V)'
    elif column_name == 'voltage_rhe':
        return 'Est. Half-cell potential vs RHE (V)'
    elif column_name.startswith('fe_'):
        base_name = column_name.replace('fe_', '').replace('_mean', '')
        if base_name == 'h2':
            return 'Faradaic Efficiency H₂'
        elif base_name == 'co':
            return 'Faradaic Efficiency CO'
        elif base_name == 'ch4':
            return 'Faradaic Efficiency CH₄'
        elif base_name == 'c2h4':
            return 'Faradaic Efficiency C₂H₄'
        elif base_name == 'gas_total':
            return 'Faradaic Efficiency Gas Total'
        elif base_name == 'liquid':
            return 'Faradaic Efficiency Liquid'
        else:
            return 'Faradaic Efficiency ' + base_name.upper()
    elif column_name == 'cost_per_gram':
        return 'Cost per kg'
    elif column_name in ['PCA1', 'PCA2']:
        return column_name
    elif column_name in ['Ag', 'Au', 'Cd', 'Cu', 'Ga', 'Hg', 'In', 'Ni', 'Pd', 'Pt', 'Rh', 'Sn', 'Tl', 'Zn']:
        return column_name
    else:
        return column_name

def find_pd_mean_value(df, target_column, source):
    """Find the mean value of a target column for a specific source where Pd composition is 1.0"""
    # Filter data for the specific source and Pd = 1.0
    filtered_data = df[(df['source'] == source) & (df['Pd'] == 1.0)]
    
    if filtered_data.empty:
        return None
    
    # Get the mean value of the target column
    mean_value = filtered_data[target_column].mean()
    return mean_value

def load_xrd_data(sample_id, data_type="raw"):
    """Load XRD data for a specific sample ID from Data/XRD or Data/CustomXRD directory."""
    try:
        # First check for custom XRD data, then fall back to original
        custom_xrd_base = "Data/CustomXRD"
        original_xrd_base = "Data/XRD"
        
        # Construct potential file paths
        if data_type == "raw":
            custom_path = f"{custom_xrd_base}/raw/{sample_id}.xy"
            original_path = f"{original_xrd_base}/raw/{sample_id}.xy"
        elif data_type == "normalized":
            custom_path = f"{custom_xrd_base}/normalized/{sample_id}.csv"
            original_path = f"{original_xrd_base}/normalized/{sample_id}.csv"
        else:
            print(f"Invalid data type: {data_type}")
            return None
        
        # Check custom XRD first, then original
        xrd_file_path = None
        if os.path.exists(custom_path):
            xrd_file_path = custom_path
            print(f"DEBUG: Using custom XRD file: {custom_path}")
        elif os.path.exists(original_path):
            xrd_file_path = original_path
            print(f"DEBUG: Using original XRD file: {original_path}")
        else:
            print(f"XRD file not found in custom or original locations for sample {sample_id} ({data_type})")
            return None
        
        # Read the file
        data = []
        with open(xrd_file_path, 'r') as f:
            lines = f.readlines()
            # Skip the first line (header)
            for line_num, line in enumerate(lines[1:], 2):  # Start from line 2
                line = line.strip()
                if line and not line.startswith('#'):  # Skip empty lines and comments
                    try:
                        # Handle different separators (space, tab, comma)
                        parts = line.replace(',', ' ').split()
                        if len(parts) >= 2:
                            x_val = float(parts[0])
                            y_val = float(parts[1])
                            data.append([x_val, y_val])
                    except ValueError:
                        # Skip lines that can't be parsed as numbers
                        if line_num <= 10:  # Only log first few errors to avoid spam
                            print(f"Warning: Could not parse line {line_num} in {xrd_file_path}: {line}")
                        continue
        
        if not data:
            print(f"No valid data found in XRD file: {xrd_file_path}")
            return None
        
        print(f"Loaded XRD data for sample {sample_id} ({data_type}): {len(data)} data points")
        return data
        
    except Exception as e:
        print(f"Error loading XRD data: {e}")
        return None

@her_plot_bp.route('/')
def her_plot_main():
    """Main HER plot page"""
    # Load and process data
    current_df = load_original_data()
    
    if current_df.empty:
        return "<h2>Error: No HER data available</h2><p>Please ensure HER data is available in the main dashboard.</p>"
    
    # Calculate PCA components
    df_with_pca = calculate_pca_components(current_df)
    
    # Identify element columns
    voltage_cols_to_exclude = ['voltage_mean', 'voltage_std', 'voltage']
    composition_col = 'xrf composition' if 'xrf composition' in df_with_pca.columns else 'target composition'
    element_cols = [col for col in df_with_pca.columns if col not in ['sample id', 'source', 'batch number', 'batch date', 'current density', composition_col, 'target composition', 'xrf composition', 'PCA1', 'PCA2', 'rep'] + voltage_cols_to_exclude and not col.startswith('fe_') and not col.startswith('partial_current_') and not col.startswith('max_partial_current_') and not col.endswith('std')]
    
    # Add PCA1 as first option if available
    if 'PCA1' in df_with_pca.columns:
        element_cols.insert(0, 'PCA1')
    if 'Cu' in df_with_pca.columns and 'Cu' not in element_cols:
        element_cols.insert(0, 'Cu')
    
    # Determine voltage column
    if 'voltage_mean' in df_with_pca.columns:
        y_axis_column = 'voltage_mean'
    elif 'voltage' in df_with_pca.columns:
        y_axis_column = 'voltage'
    else:
        return "<h2>Error: No voltage data available</h2><p>Required voltage column not found.</p>"
    
    # Generate element options for dropdown
    element_options = ''.join([f'<option value="{col}">{format_column_name(col)}</option>' for col in element_cols])
    
    # Create the HTML template exactly matching the original
    html_template = f'''
    <!DOCTYPE html>
    <html>
    <head>
        <title>OCx25 Dataset: HER</title>
        <script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
        <style>
            /* CACHE BUSTER: 2025-01-16 16:52 */
            body {{
                font-family: 'Roboto', -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif;
                margin: 0;
                padding: 0;
                background: #fafafa;
                min-height: 100vh;
                color: #202124;
                overflow-x: hidden;
                line-height: 1.6;
            }}
            
            .back-link {{
                position: fixed;
                top: 20px;
                left: 20px;
                z-index: 1000;
                background: #4285f4;
                color: white;
                padding: 12px 20px;
                border-radius: 8px;
                text-decoration: none;
                font-weight: 500;
                font-size: 14px;
                transition: all 0.2s ease;
                box-shadow: 0 2px 8px rgba(66, 133, 244, 0.3);
            }}
            
            .back-link:hover {{
                background: #3367d6;
                transform: translateY(-1px);
                box-shadow: 0 4px 12px rgba(66, 133, 244, 0.4);
            }}
            
            .container {{
                max-width: 100%;
                margin: 0 auto;
                background: #ffffff;
                border-radius: 12px;
                box-shadow: 0 2px 6px rgba(0, 0, 0, 0.08);
                overflow: hidden;
                margin: 12px;
                border: 1px solid #e8eaed;
            }}
            
            h1 {{
                color: #202124;
                text-align: center;
                font-size: 2.4em;
                font-weight: 400;
                letter-spacing: -0.5px;
                margin: 0;
                padding: 32px 24px 16px 24px;
                background: #ffffff;
                border-bottom: 1px solid #e8eaed;
            }}
            
            h3 {{
                color: #5f6368;
                text-align: center;
                margin: 0;
                padding: 0 24px 20px 24px;
                background: #ffffff;
                font-size: 1.1em;
                font-weight: 400;
                letter-spacing: 0.2px;
            }}
            
            .controls {{
                background: #f8f9fa;
                padding: 24px;
                border-bottom: 1px solid #e8eaed;
                display: flex;
                gap: 24px;
                align-items: center;
                flex-wrap: wrap;
                justify-content: center;
            }}
            
            .control-group {{
                display: flex;
                flex-direction: column;
                gap: 8px;
                align-items: center;
            }}
            
            label {{
                font-weight: 500;
                color: #5f6368;
                font-size: 0.875em;
                text-transform: none;
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        </style>
    </head>
    <body>
        <a href="/" class="back-link">← Back to Dashboard</a>
        
        <div class="container">
            <h1><strong>OCx25 Dataset:</strong> HER Performance Data Visualization</h1>
            
            <div class="controls">
                <div class="control-group">
                    <label for="xAxis">X-Axis</label>
                    <select id="xAxis" onchange="updatePlot()">
                        {element_options}
                    </select>
                </div>
                
                <div class="control-group">
                    <label for="voltageType">Voltage Type</label>
                    <select id="voltageType" onchange="updatePlot()">
                        <option value="fullcell">Full Cell Voltage</option>
                        <option value="she">Est. Half-cell potential vs SHE</option>
                        <option value="rhe">Est. Half-cell potential vs RHE</option>
                    </select>
                </div>
                
                <div class="checkbox-container">
                    <input type="checkbox" id="errorBars" checked onchange="updatePlot()">
                    <label for="errorBars">Show Error Bars</label>
                </div>
                
                <div class="checkbox-container">
                    <input type="checkbox" id="disableXrdErrors">
                    <label for="disableXrdErrors">Disable pop-up error messages</label>
                </div>
                
                <div class="control-group">
                    <button id="voltageConfigBtn" class="voltage-config-btn" onclick="openVoltageConfig()">
                        ⚙️ Configure Voltage Conversion
                    </button>
                </div>
                
                <div class="control-group">
                    <button id="exportBtn" class="export-btn" onclick="exportData()">
                        ⊞ Export Data (CSV)
                    </button>
                </div>
            </div>
            
            <div class="plots-container">
                <div class="plot-section">
                    <div class="header-row">
                        <h3>Main Plot</h3>
                        <div class="header-controls">
                            <div class="toggle-group">
                                <label class="toggle-label">Units:</label>
                                <div class="toggle-switch">
                                    <input type="radio" id="unitAtomic" name="unitType" value="atomic" checked>
                                    <label for="unitAtomic">At. fraction</label>
                                    <input type="radio" id="unitWeight" name="unitType" value="weight">
                                    <label for="unitWeight">Wt. fraction</label>
                                </div>
                            </div>
                        </div>
                    </div>
                    <div class="plot-content">
                        <div id="plot"></div>
                    </div>
                </div>
                
                <div class="plot-section">
                    <div class="header-row">
                        <h3>XRD Analysis</h3>
                        <div class="header-controls">
                            <div class="toggle-group">
                                <label class="toggle-label">Data Type:</label>
                                <div class="toggle-switch">
                                    <input type="radio" id="xrdRaw" name="xrdDataType" value="raw">
                                    <label for="xrdRaw">Raw</label>
                                    <input type="radio" id="xrdNormalized" name="xrdDataType" value="normalized" checked>
                                    <label for="xrdNormalized">Normalized</label>
                                </div>
                            </div>
                            <button id="resetXrdBtn" class="reset-btn" onclick="resetXrdPlot()">
                                ⟳ Reset
                            </button>
                        </div>
                    </div>
                    <div class="plot-content">
                        <div id="xrdPlotContent"></div>
                        
                        <!-- XRD Analysis Tooltip -->
                        <div id="xrdTooltip" class="xrd-tooltip" style="display: none;" 
                             onmouseenter="cancelTooltipHide()" 
                             onmouseleave="hideXrdTooltip()">
                            <div class="tooltip-content">
                                <div class="tooltip-link" onclick="openXrdAnalysisFromTooltip()">
                                    View XRD Analysis
                                </div>
                            </div>
                        </div>
                    </div>
                </div>
            </div>
            
            <div id="loading" class="loading" style="display: none;">Updating plot...</div>
            
            <div class="info-panel">
                 <strong>Symbol Coding:</strong><br>
                <span style="font-weight: bold;">Circles</span>: Samples synthesized by Chemical Reduction (UofT)<br>
                <span style="font-weight: bold;">Diamonds</span>: Samples synthesized by Spark Ablation (VSP)<br>
                
                <strong>Default Color Coding:</strong><br>
                • <span style="color: #ef4444;">Red points</span>: Performance below Pd (UofT) threshold<br>
                • <span style="color: #3b82f6;">Blue points</span>: Performance below Pd (VSP) threshold<br>
                • <span style="color: #6b7280;">Black points</span>: Performance above both thresholds<br>
                <em>Note: The specific threshold values depend on the selected y-axis metric and are calculated as the mean performance for each source.</em>
                
                <br><br><strong>Note on Error Bars:</strong><br>
                Error bars are shown only when averaging across identical XRF compositions in this analysis.<br>
                • <strong>UofT (Chemical Reduction):</strong> Samples were first made as powders, XRF-measured once, then used to prepare 3 GDEs (Gas Diffusion Electrodes) for electrochemical testing. Since all GDEs came from the same powder vial (same composition), they were grouped together to calculate mean and standard deviation.<br>
                • <strong>VSP (Spark Ablation):</strong> Samples were deposited directly as 3 separate GDEs. Each had slightly different XRF compositions, so they could not be grouped. Their results are shown individually, without averaged error bars.
                
                <br><br><strong>Voltage Conversion Methodology:</strong><br>
                The conversion from full cell voltage to half-cell potentials (vs SHE and vs RHE) is performed using calibration data from electrochemical measurements in a three-electrode configuration. The conversion accounts for:<br>
                • Membrane overpotential and ionic resistance<br>
                • Nernstian pH gradient effects<br>
                • Reference electrode potential corrections<br>
                • Current density-dependent ohmic losses<br>
                The methodology follows established protocols for accurate half-cell potential determination in CO₂ reduction electrolyzers.<br>
                <a href="https://www.nature.com/articles/s41893-025-01643-4" target="_blank">Arabyarmohammadi, F. et al. Voltage distribution within carbon dioxide reduction electrolysers. <em>Nature Sustainability</em> (2025)</a>
                <br><br>
                <a href="https://huggingface.co/spaces/facebook/OCx25/blob/main/voltage_conversion_example.ipynb"
                   target="_blank" rel="noopener" class="download-notebook-btn">
                    📓 View Voltage-Conversion Notebook ↗
                </a>
                
                <br><br><strong>XRD Analysis:</strong><br>
                Click on any point in the main plot to view the corresponding XRD pattern in the XRD Analysis window.<br>
                • XRD data is loaded from <code>/Data/XRD/raw/</code> or <code>/Data/CustomXRD/raw/</code> directories<br>
                • Custom XRD data can be uploaded via the dashboard's "Load Your Own XRD Data" section<br>
                • Files should be named using the sample ID (e.g., <code>sample_001.xy</code> for raw or <code>sample_001.csv</code> for normalized)<br>
                • The plot shows 2θ (degrees) vs Intensity (counts)<br>
                • If no XRD data is found for a sample, an error message will be displayed
            </div>
        </div>
        
        <!-- Voltage Configuration Modal -->
        <div id="voltageConfigModal" class="modal">
            <div class="modal-content">
                <div class="modal-header">
                    <h2>Configure Voltage Conversion Parameters</h2>
                    <span class="close" onclick="closeVoltageConfig()">&times;</span>
                </div>
                <div class="modal-body">
                    <p style="margin-bottom: 20px; color: #5f6368; font-size: 14px;">
                        Adjust the parameters used for converting full cell voltages to half-cell potentials. 
                        These values are based on experimental calibration data.
                    </p>
                    
                    <div class="form-row">
                        <div class="form-group">
                            <label for="ref_pot">Reference Electrode Potential (V vs SHE)</label>
                            <input type="number" id="ref_pot" step="0.001" value="0.23">
                        </div>
                        <div class="form-group">
                            <label for="geo_area">Geometric Area (cm²)</label>
                            <input type="number" id="geo_area" step="0.1" value="4">
                        </div>
                    </div>
                    
                    <div class="form-row">
                        <div class="form-group">
                            <label for="cathode_pH">Cathode pH</label>
                            <input type="number" id="cathode_pH" step="0.1" value="10">
                        </div>
                        <div class="form-group">
                            <label for="anode_pH">Anode pH</label>
                            <input type="number" id="anode_pH" step="0.1" value="3">
                        </div>
                    </div>
                    
                    <div class="form-row">
                        <div class="form-group">
                            <label for="membrane_loss">Membrane Loss (V)</label>
                            <input type="number" id="membrane_loss" step="0.01" value="0.1">
                        </div>
                    </div>
                    
                    <div class="form-group">
                        <label for="anode_measured_potential_vs_ref">Anode Measured Half-cell Potential vs Reference (V)</label>
                        <input type="number" id="anode_measured_potential_vs_ref" step="0.001" value="1.3">
                    </div>
                    <div class="form-group">
                        <label for="R_cathode">R Cathode (Ω)</label>
                        <input type="number" id="R_cathode" step="0.001" value="0.4633">
                    </div>
                </div>
                <div class="modal-footer">
                    <button class="btn btn-secondary" onclick="resetVoltageConfig()">Reset to Defaults</button>
                    <button class="btn btn-primary" onclick="applyVoltageConfig()">Apply Changes</button>
                </div>
            </div>
        </div>
        
        <script>
            // Store data globally
            let currentData = null;
            let originalData = null;
            let currentUnitType = 'atomic';
            let currentYColumn = '{y_axis_column}'; // Dynamic voltage column
            let voltageConversionParams = null; // Store custom voltage conversion parameters
            
            // Initialize with data
            const initialData = {json.dumps(df_with_pca.to_dict('records'))};
            currentData = initialData;
            originalData = initialData;
            
            console.log('Loaded HER data:', currentData.length, 'rows');
            console.log('Available columns:', Object.keys(currentData[0] || {{}}));
            console.log('Y-axis column detected:', currentYColumn);
            
            // Detect actual voltage column from data
            if (currentData && currentData.length > 0) {{
                const firstRow = currentData[0];
                if (firstRow.hasOwnProperty('voltage_mean')) {{
                    currentYColumn = 'voltage_mean';
                }} else if (firstRow.hasOwnProperty('voltage')) {{
                    currentYColumn = 'voltage';
                }} else {{
                    console.warn('No voltage column found, using fallback:', currentYColumn);
                }}
                console.log('Final Y-axis column:', currentYColumn);
            }}
            
            // Set default x-axis
            const xAxisSelect = document.getElementById('xAxis');
            if (xAxisSelect && xAxisSelect.options.length > 0) {{
                xAxisSelect.value = xAxisSelect.options[0].value;
            }}
            
            function getColumnUnits(columnName, unitType = 'atomic') {{
                if (columnName === 'PCA1' || columnName === 'PCA2') {{
                    return '';
                }} else if (['Ag', 'Au', 'Cd', 'Cu', 'Ga', 'Hg', 'In', 'Ni', 'Pd', 'Pt', 'Rh', 'Sn', 'Tl', 'Zn'].includes(columnName)) {{
                    return unitType === 'weight' ? ' (wt. fraction)' : ' (at. fraction)';
                }} else if (columnName === 'cost_per_gram') {{
                    return ' ($/kg)';
                }} else {{
                    return '';
                }}
            }}
            
            function formatColumnName(columnName) {{
                const formatMap = {{
                    'voltage_mean': 'Full Cell Voltage (V)',
                    'voltage': 'Full Cell Voltage (V)',
                    'voltage_she': 'Est. Half-cell potential vs SHE (V)',
                    'voltage_rhe': 'Est. Half-cell potential vs RHE (V)',
                    'PCA1': 'PCA1',
                    'PCA2': 'PCA2',
                    'cost_per_gram': 'Cost per kg'
                }};
                return formatMap[columnName] || columnName;
            }}
            
            async function updatePlot() {{
                const xCol = document.getElementById('xAxis').value;
                const voltageType = document.getElementById('voltageType').value;
                const selectedUnit = document.querySelector('input[name="unitType"]:checked').value;
                currentUnitType = selectedUnit;
                
                try {{
                    // Update data with unit conversion if needed
                    const requestBody = {{
                        xAxis: xCol, 
                        unitType: selectedUnit, 
                        voltageType: voltageType
                    }};
                    
                    // Include custom voltage conversion parameters if set
                    if (voltageConversionParams) {{
                        requestBody.voltageConversionParams = voltageConversionParams;
                    }}
                    
                    const response = await fetch('/her/update_data', {{
                        method: 'POST',
                        headers: {{'Content-Type': 'application/json'}},
                        body: JSON.stringify(requestBody)
                    }});
                    
                    if (response.ok) {{
                        const result = await response.json();
                        currentData = result.data;
                        originalData = result.originalData;
                    }}
                }} catch (error) {{
                    console.log('Using local data due to fetch error:', error);
                }}
                
                createPlot(xCol, currentYColumn, currentData, originalData);
            }}
            
            function createPlot(xCol, yCol, data, originalDataForCalc = null) {{
                console.log('Creating plot with:', xCol, 'vs', yCol);
                console.log('Data points:', data.length);
                
                if (!data || data.length === 0) {{
                    document.getElementById('plot').innerHTML = '<div style="text-align: center; padding: 50px;"><h3>No data available for plotting</h3></div>';
                    return;
                }}
                
                // Check if required columns exist
                if (!data[0].hasOwnProperty(xCol)) {{
                    console.error('X-axis column not found:', xCol);
                    document.getElementById('plot').innerHTML = '<div style="text-align: center; padding: 50px;"><h3>X-axis column "' + xCol + '" not found in data</h3></div>';
                    return;
                }}
                if (!data[0].hasOwnProperty(yCol)) {{
                    console.error('Y-axis column not found:', yCol);
                    document.getElementById('plot').innerHTML = '<div style="text-align: center; padding: 50px;"><h3>Y-axis column "' + yCol + '" not found in data</h3></div>';
                    return;
                }}
                
                const calcData = originalDataForCalc || data;
                
                // Calculate Pd means for threshold lines
                let pdMeanUoft = null;
                let pdMeanVsp = null;
                
                for (let row of calcData) {{
                    if (row['Pd'] && Math.abs(parseFloat(row['Pd']) - 1.0) < 0.001) {{
                        if (row['source'] === 'uoft') pdMeanUoft = parseFloat(row[yCol]);
                        if (row['source'] === 'vsp') pdMeanVsp = parseFloat(row[yCol]);
                    }}
                }}
                
                console.log('Pd thresholds - UofT:', pdMeanUoft, 'VSP:', pdMeanVsp);
                
                // Create traces for each source and color combination
                const traces = [];
                const uoftData = data.filter(row => row['source'] === 'uoft');
                const vspData = data.filter(row => row['source'] === 'vsp');
                
                // Color code points based on performance thresholds
                function getPointColor(yValue, pdMeanUoft, pdMeanVsp) {{
                    if (pdMeanUoft !== null && pdMeanVsp !== null) {{
                        if (pdMeanVsp > pdMeanUoft) {{
                            if (yValue > pdMeanVsp) return '#6b7280';
                            else if (yValue > pdMeanUoft) return '#3b82f6';
                            else return '#ef4444';
                        }} else if (pdMeanUoft > pdMeanVsp) {{
                            if (yValue > pdMeanUoft) return '#6b7280';
                            else if (yValue > pdMeanVsp) return '#ef4444';
                            else return '#3b82f6';
                        }} else {{
                            return yValue > pdMeanUoft ? '#6b7280' : '#ef4444';
                        }}
                    }}
                    return '#6b7280';
                }}
                
                // Group and create traces
                const uoftByColor = {{}};
                uoftData.forEach(row => {{
                    const color = getPointColor(row[yCol], pdMeanUoft, pdMeanVsp);
                    if (!uoftByColor[color]) uoftByColor[color] = [];
                    uoftByColor[color].push(row);
                }});
                
                const vspByColor = {{}};
                vspData.forEach(row => {{
                    const color = getPointColor(row[yCol], pdMeanUoft, pdMeanVsp);
                    if (!vspByColor[color]) vspByColor[color] = [];
                    vspByColor[color].push(row);
                }});
                
                // Create traces for UofT data (circles)
                Object.keys(uoftByColor).forEach(color => {{
                    const colorData = uoftByColor[color];
                    const trace = {{
                        x: colorData.map(row => row[xCol]),
                        y: colorData.map(row => row[yCol]),
                        mode: 'markers',
                        type: 'scatter',
                        marker: {{
                            size: 12,
                            color: color,
                            line: {{
                                width: colorData.map(row => clickedPoints.has(row['sample id']) ? 4 : 1.5),
                                color: colorData.map(row => clickedPoints.has(row['sample id']) ? '#00FF00' : 'rgba(0,0,0,0.3)')
                            }},
                            symbol: 'circle',
                            opacity: 0.9
                        }},
                        text: colorData.map(row => 
                            `Sample: ${{row['sample id'] || 'N/A'}}<br>` +
                            `Source: ${{row['source']}}<br>` +
                            `Batch: ${{row['batch number'] || 'N/A'}}<br>` +
                            `Formula: ${{row['xrf composition'] || row['target composition'] || 'N/A'}}<br>` +
                            `Current Density: ${{row['current density']}} mA/cm²<br>` +
                            (row['sample_count'] !== undefined ? `Samples Aggregated: ${{row['sample_count']}}<br>` : '') +
                            `X: ${{row[xCol].toFixed(3)}}${{getColumnUnits(xCol, currentUnitType)}}<br>` +
                            `Y: ${{row[yCol].toFixed(3)}} V`
                        ),
                        hoverinfo: 'text',
                        name: 'UofT (chemical reduction)' + (color === '#6b7280' ? ' - Above threshold' : color === '#3b82f6' ? ' - Medium performance' : ' - Below threshold'),
                        showlegend: true,
                        customdata: colorData.map(row => row['sample id']),
                        source: colorData.map(row => row['source']),
                        'xrf composition': colorData.map(row => row['xrf composition'] || row['target composition'])
                    }};
                    
                    // Add error bars if enabled and available
                    if (document.getElementById('errorBars').checked && yCol === 'voltage_mean' && colorData[0] && colorData[0]['voltage_std'] !== undefined) {{
                        trace.error_y = {{
                            type: 'data',
                            array: colorData.map(row => row['voltage_std'] || 0),
                            color: color,
                            thickness: 1.5,
                            width: 2
                        }};
                    }}
                    
                    traces.push(trace);
                }});
                
                // Create traces for VSP data (diamonds)
                Object.keys(vspByColor).forEach(color => {{
                    const colorData = vspByColor[color];
                    const trace = {{
                        x: colorData.map(row => row[xCol]),
                        y: colorData.map(row => row[yCol]),
                        mode: 'markers',
                        type: 'scatter',
                        marker: {{
                            size: 12,
                            color: color,
                            line: {{
                                width: colorData.map(row => clickedPoints.has(row['sample id']) ? 4 : 1.5),
                                color: colorData.map(row => clickedPoints.has(row['sample id']) ? '#00FF00' : 'rgba(0,0,0,0.3)')
                            }},
                            symbol: 'diamond',
                            opacity: 0.9
                        }},
                        text: colorData.map(row => 
                            `Sample: ${{row['sample id'] || 'N/A'}}<br>` +
                            `Source: ${{row['source']}}<br>` +
                            `Batch: ${{row['batch number'] || 'N/A'}}<br>` +
                            `Formula: ${{row['xrf composition'] || row['target composition'] || 'N/A'}}<br>` +
                            `Current Density: ${{row['current density']}} mA/cm²<br>` +
                            (row['sample_count'] !== undefined ? `Samples Aggregated: ${{row['sample_count']}}<br>` : '') +
                            `X: ${{row[xCol].toFixed(3)}}${{getColumnUnits(xCol, currentUnitType)}}<br>` +
                            `Y: ${{row[yCol].toFixed(3)}} V`
                        ),
                        hoverinfo: 'text',
                        name: 'VSP (spark ablation)' + (color === '#6b7280' ? ' - Above threshold' : color === '#3b82f6' ? ' - Medium performance' : ' - Below threshold'),
                        showlegend: true,
                        customdata: colorData.map(row => row['sample id']),
                        source: colorData.map(row => row['source']),
                        'xrf composition': colorData.map(row => row['xrf composition'] || row['target composition'])
                    }};
                    
                    if (document.getElementById('errorBars').checked && yCol === 'voltage_mean' && colorData.length > 0 && colorData[0]['voltage_std'] !== undefined) {{
                        trace.error_y = {{
                            type: 'data',
                            array: colorData.map(row => row['voltage_std'] || 0),
                            color: color,
                            thickness: 1.5,
                            width: 2
                        }};
                    }}
                    
                    traces.push(trace);
                }});
                
                // Get voltage type for dynamic labeling
                const voltageType = document.getElementById('voltageType').value;
                let voltageLabel = 'Full Cell Voltage (V)';
                if (voltageType === 'she') {{
                    voltageLabel = 'Est. Half-cell potential vs SHE (V)';
                }} else if (voltageType === 'rhe') {{
                    voltageLabel = 'Est. Half-cell potential vs RHE (V)';
                }}
                
                const layout = {{
                    title: {{
                        text: `${{formatColumnName(xCol)}} vs ${{voltageLabel.replace(' (V)', '')}}`,
                        font: {{size: 18}},
                        x: 0.5
                    }},
                    xaxis: {{
                        title: formatColumnName(xCol) + getColumnUnits(xCol, currentUnitType),
                        showgrid: true,
                        gridcolor: '#e8e8e8'
                    }},
                    yaxis: {{
                        title: voltageLabel,
                        showgrid: true,
                        gridcolor: '#e8e8e8'
                    }},
                    hovermode: 'closest',
                    template: 'plotly_white',
                    height: 600,
                    width: null,
                    autosize: true,
                    margin: {{l: 80, r: 200, t: 80, b: 60}},
                    showlegend: true,
                    legend: {{
                        x: 1.02,
                        y: 1,
                        bgcolor: 'rgba(255,255,255,0.9)'
                    }}
                }};
                
                // Add reference lines
                const shapes = [];
                if (pdMeanUoft !== null) {{
                    const xValues = data.map(row => row[xCol]);
                    const xMin = Math.min(...xValues);
                    const xMax = Math.max(...xValues);
                    
                    const xRange = xMax - xMin;
                    shapes.push({{
                        type: 'line',
                        x0: xMin - xRange * 0.1,
                        x1: xMax + xRange * 0.1,
                        y0: pdMeanUoft,
                        y1: pdMeanUoft,
                        line: {{color: '#ef4444', dash: 'dash', width: 3}}
                    }});
                }}
                
                if (pdMeanVsp !== null) {{
                    const xValues = data.map(row => row[xCol]);
                    const xMin = Math.min(...xValues);
                    const xMax = Math.max(...xValues);
                    
                    const xRange = xMax - xMin;
                    shapes.push({{
                        type: 'line',
                        x0: xMin - xRange * 0.1,
                        x1: xMax + xRange * 0.1,
                        y0: pdMeanVsp,
                        y1: pdMeanVsp,
                        line: {{color: '#3b82f6', dash: 'dot', width: 3}}
                    }});
                }}
                
                // Add annotations for reference lines
                const annotations = [];
                
                if (pdMeanUoft !== null) {{
                    const xValues = data.map(row => row[xCol]);
                    const xMax = Math.max(...xValues);
                    const xRange = Math.max(...xValues) - Math.min(...xValues);
                    
                    annotations.push({{
                        x: xMax + xRange * 0.1,
                        y: pdMeanUoft,
                        text: `Pd (UofT)`,
                        showarrow: false,
                        xanchor: 'left',
                        yanchor: 'middle',
                        bgcolor: 'rgba(255,255,255,0.9)',
                        bordercolor: '#ef4444',
                        borderwidth: 2,
                        font: {{color: '#ef4444', size: 14}}
                    }});
                }}
                
                if (pdMeanVsp !== null) {{
                    const xValues = data.map(row => row[xCol]);
                    const xMax = Math.max(...xValues);
                    const xRange = Math.max(...xValues) - Math.min(...xValues);
                    
                    annotations.push({{
                        x: xMax + xRange * 0.1,
                        y: pdMeanVsp,
                        text: `Pd (VSP)`,
                        showarrow: false,
                        xanchor: 'left',
                        yanchor: 'middle',
                        bgcolor: 'rgba(255,255,255,0.9)',
                        bordercolor: '#3b82f6',
                        borderwidth: 2,
                        font: {{color: '#3b82f6', size: 14}}
                    }});
                }}
                
                if (shapes.length > 0) {{
                    layout.shapes = shapes;
                }}
                
                if (annotations.length > 0) {{
                    layout.annotations = annotations;
                }}
                
                const exportCsvButton = {{
                    name: 'exportCsv',
                    title: 'Export CSV',
                    icon: {{width: 500, height: 500, path: 'M50 400 L450 400 L450 450 L50 450 Z M100 50 L400 50 L400 350 L100 350 Z'}},
                    click: function(gd) {{ try {{
                        const gdDiv = 'plot';
                        const gdEl = document.getElementById(gdDiv);
                        if (!gdEl || !gdEl.data) return;
                        const rows = [];
                        rows.push(['x','y'].join(','));
                        (gdEl.data || []).forEach(tr => {{
                            const xs = tr.x || [];
                            const ys = tr.y || [];
                            const n = Math.min(xs.length, ys.length);
                            for (let i = 0; i < n; i++) rows.push([xs[i], ys[i]].join(','));
                        }});
                        const blob = new Blob([rows.join('\\n')], {{ type: 'text/csv' }});
                        const url = URL.createObjectURL(blob);
                        const a = document.createElement('a'); a.href = url; a.download = 'her_plot.csv';
                        document.body.appendChild(a); a.click(); URL.revokeObjectURL(url); document.body.removeChild(a);
                    }} catch(e) {{ console.error('Export CSV failed:', e); }} }}
                }};
                Plotly.newPlot('plot', traces, layout, {{
                    responsive: true,
                    modeBarButtonsToAdd: [exportCsvButton],
                    toImageButtonOptions: {{
                        format: 'png',
                        filename: 'her_plot',
                        height: 800,
                        width: 1200,
                        scale: 3
                    }}
                }});
                
                // Add click event handler for XRD loading and deselection
                document.getElementById('plot').on('plotly_click', function(data) {{
                    console.log('Plot clicked:', data);
                    
                    if (data.points && data.points.length > 0) {{
                        const point = data.points[0];
                        const pointData = point.data;
                        const pointIndex = point.pointIndex;
                        
                        // Get the sample ID from the clicked point
                        const sampleId = pointData.customdata ? pointData.customdata[pointIndex] : null;
                        
                        if (sampleId) {{
                            console.log('Sample ID:', sampleId);
                            
                            // Check if this point is already selected
                            if (clickedPoints.has(sampleId)) {{
                                console.log('Point already selected, deselecting:', sampleId);
                                
                                // Remove from clicked points set
                                clickedPoints.delete(sampleId);
                                
                                // Update plot to remove green border
                                updateClickedPointVisual(sampleId);
                                
                                // Remove XRD data for the clicked sample
                                removeXrdPlot(sampleId);
                            }} else {{
                                console.log('Point not selected, selecting:', sampleId);
                                
                                // Add to clicked points set
                                clickedPoints.add(sampleId);
                                
                                // Store clicked point data for XRD legend
                                clickedPointData = {{
                                    source: pointData.source ? pointData.source[pointIndex] : 'Unknown',
                                    'xrf composition': pointData['xrf composition'] ? pointData['xrf composition'][pointIndex] : 'Unknown'
                                }};
                                
                                // Update plot to show clicked point with green border
                                updateClickedPointVisual(sampleId);
                                
                                // Load XRD data for the clicked sample
                                loadXrdPlot(sampleId);
                            }}
                        }} else {{
                            console.log('No sample ID found for clicked point');
                        }}
                    }}
                }});
                
                console.log('Plot created successfully');
            }}
            
            // Function to update visual appearance of clicked points
            function updateClickedPointVisual(sampleId) {{
                // Get current plot data
                const plotDiv = document.getElementById('plot');
                const plotData = plotDiv.data;
                
                // Update marker borders for clicked points
                plotData.forEach(trace => {{
                    if (trace.customdata) {{
                        trace.marker.line.width = trace.customdata.map(id => 
                            clickedPoints.has(id) ? 4 : 1.5
                        );
                        trace.marker.line.color = trace.customdata.map(id => 
                            clickedPoints.has(id) ? '#00FF00' : 'rgba(0,0,0,0.3)'
                        );
                    }}
                }});
                
                // Redraw the plot
                Plotly.redraw('plot');
            }}
            
            // Function to export data as CSV
            async function exportData() {{
                try {{
                    const exportBtn = document.getElementById('exportBtn');
                    exportBtn.textContent = '⊞ Exporting...';
                    exportBtn.disabled = true;
                    
                    // Send request to export CSV
                    const response = await fetch('/her/export_csv', {{
                        method: 'POST',
                        headers: {{
                            'Content-Type': 'application/json',
                        }},
                        body: JSON.stringify({{}})
                    }});
                    
                    if (!response.ok) {{
                        throw new Error('Export failed');
                    }}
                    
                    // Get the CSV data
                    const csvData = await response.text();
                    
                    // Create and download the file
                    const blob = new Blob([csvData], {{ type: 'text/csv' }});
                    const url = window.URL.createObjectURL(blob);
                    const a = document.createElement('a');
                    a.href = url;
                    a.download = 'HER_data.csv';
                    document.body.appendChild(a);
                    a.click();
                    window.URL.revokeObjectURL(url);
                    document.body.removeChild(a);
                    
                    // Reset button
                    exportBtn.textContent = '⊞ Export Data (CSV)';
                    exportBtn.disabled = false;
                    
                }} catch (error) {{
                    console.error('Export error:', error);
                    alert('Export failed. Please try again.');
                    
                    // Reset button
                    const exportBtn = document.getElementById('exportBtn');
                    exportBtn.textContent = '⊞ Export Data (CSV)';
                    exportBtn.disabled = false;
                }}
            }}
            
            // Voltage configuration functions
            function openVoltageConfig() {{
                // Initialize with interpolated values if not already set
                const defaultCurrentDensity = 50; // mA/cm² - default for interpolation (matching notebook example)
                if (!document.getElementById('anode_measured_potential_vs_ref').value || 
                    document.getElementById('anode_measured_potential_vs_ref').value === '1.35') {{
                    const interpolatedAnodePot = interpolateAnodePotentialVsRef(defaultCurrentDensity);
                    document.getElementById('anode_measured_potential_vs_ref').value = interpolatedAnodePot.toFixed(4);
                }}
                if (!document.getElementById('R_cathode').value || 
                    document.getElementById('R_cathode').value === '0.34') {{
                    const interpolatedR = interpolateCathodeR(defaultCurrentDensity);
                    document.getElementById('R_cathode').value = interpolatedR.toFixed(4);
                }}
                document.getElementById('voltageConfigModal').style.display = 'block';
            }}
            
            function closeVoltageConfig() {{
                document.getElementById('voltageConfigModal').style.display = 'none';
            }}
            
            // Interpolation functions (matching Python implementation)
            function interpolateAnodePotentialVsRef(currentDensity) {{
                // Calibration data: j = [50, 100, 200] mA/cm², anode_pot = [1.3, 1.35, 1.4] V
                const jArray = [50, 100, 200];
                const anodePotArray = [1.3, 1.35, 1.4];
                
                if (currentDensity <= 0) {{
                    return anodePotArray[0];
                }}
                
                // Fit linear relationship: anode_pot = a * log10(j) + b
                const logJ = jArray.map(j => Math.log10(j));
                const n = logJ.length;
                const sumX = logJ.reduce((a, b) => a + b, 0);
                const sumY = anodePotArray.reduce((a, b) => a + b, 0);
                const sumXY = logJ.reduce((sum, x, i) => sum + x * anodePotArray[i], 0);
                const sumX2 = logJ.reduce((sum, x) => sum + x * x, 0);
                
                const a = (n * sumXY - sumX * sumY) / (n * sumX2 - sumX * sumX);
                const b = (sumY - a * sumX) / n;
                
                const logJInput = Math.log10(currentDensity);
                let anodePotInterpolated = a * logJInput + b;
                
                // Clamp to reasonable bounds
                anodePotInterpolated = Math.max(anodePotArray[0], Math.min(anodePotArray[anodePotArray.length - 1], anodePotInterpolated));
                
                return anodePotInterpolated;
            }}
            
            function interpolateCathodeR(currentDensity) {{
                // Calibration data: j = [50, 100, 200] mA/cm², R = [0.48, 0.34, 0.3] Ω
                const jArray = [50, 100, 200];
                const RArray = [0.48, 0.34, 0.3];
                
                if (currentDensity <= 0) {{
                    return RArray[RArray.length - 1];
                }}
                
                // Fit linear relationship: R = a * log10(j) + b
                const logJ = jArray.map(j => Math.log10(j));
                const n = logJ.length;
                const sumX = logJ.reduce((a, b) => a + b, 0);
                const sumY = RArray.reduce((a, b) => a + b, 0);
                const sumXY = logJ.reduce((sum, x, i) => sum + x * RArray[i], 0);
                const sumX2 = logJ.reduce((sum, x) => sum + x * x, 0);
                
                const a = (n * sumXY - sumX * sumY) / (n * sumX2 - sumX * sumX);
                const b = (sumY - a * sumX) / n;
                
                const logJInput = Math.log10(currentDensity);
                let RInterpolated = a * logJInput + b;
                
                // Clamp to reasonable bounds
                RInterpolated = Math.max(RArray[RArray.length - 1], Math.min(RArray[0], RInterpolated));
                
                return RInterpolated;
            }}
            
            function resetVoltageConfig() {{
                const defaultCurrentDensity = 50; // mA/cm² - default for interpolation (matching notebook example)
                
                document.getElementById('ref_pot').value = '0.23';
                document.getElementById('geo_area').value = '4';
                document.getElementById('cathode_pH').value = '10';
                document.getElementById('anode_pH').value = '3';
                document.getElementById('membrane_loss').value = '0.1';
                
                // Calculate and set interpolated values
                const interpolatedAnodePot = interpolateAnodePotentialVsRef(defaultCurrentDensity);
                const interpolatedR = interpolateCathodeR(defaultCurrentDensity);
                document.getElementById('anode_measured_potential_vs_ref').value = interpolatedAnodePot.toFixed(4);
                document.getElementById('R_cathode').value = interpolatedR.toFixed(4);
            }}
            
            function applyVoltageConfig() {{
                // Get parameter values from form
                const params = {{
                    ref_pot: parseFloat(document.getElementById('ref_pot').value),
                    geo_area: parseFloat(document.getElementById('geo_area').value),
                    cathode_pH: parseFloat(document.getElementById('cathode_pH').value),
                    anode_pH: parseFloat(document.getElementById('anode_pH').value),
                    membrane_loss: parseFloat(document.getElementById('membrane_loss').value),
                    anode_measured_potential_vs_ref: parseFloat(document.getElementById('anode_measured_potential_vs_ref').value),
                    R_cathode: parseFloat(document.getElementById('R_cathode').value)
                }};
                
                // Store parameters globally
                voltageConversionParams = params;
                
                // Close modal
                closeVoltageConfig();
                
                // Update plot with new parameters
                updatePlot();
            }}
            
            // Close modal when clicking outside of it
            window.onclick = function(event) {{
                const modal = document.getElementById('voltageConfigModal');
                if (event.target == modal) {{
                    closeVoltageConfig();
                }}
            }}
            
            // Initialize plot
            updatePlot();
            
            // XRD functionality
            let accumulatedPoints = [];
            let accumulatedXrdData = [];
            let clickedPointData = null;
            let clickedPoints = new Set(); // Track clicked points by sample ID
            
            // Initialize XRD plot (empty)
            document.getElementById('xrdPlotContent').innerHTML = '';
            
            // Add event listeners to XRD data type toggle
            document.querySelectorAll('input[name="xrdDataType"]').forEach(radio => {{
                radio.addEventListener('change', function() {{
                    console.log('XRD data type changed to:', this.value);
                    // Reload all accumulated XRD plots with new data type
                    reloadAccumulatedXrdPlots();
                }});
            }});
            
            // Add event listeners to unit type toggle
            document.querySelectorAll('input[name="unitType"]').forEach(radio => {{
                radio.addEventListener('change', function() {{
                    console.log('Unit type changed to:', this.value);
                    currentUnitType = this.value;
                    updatePlot();
                }});
            }});
            
            // Function to load XRD plot for a specific sample ID and add to accumulation
            async function loadXrdPlot(sampleId) {{
                try {{
                    // Get selected data type from toggle
                    const dataType = document.querySelector('input[name="xrdDataType"]:checked').value;
                    
                    // Fetch XRD data for the specific sample
                    const response = await fetch('/her/get_xrd_data', {{
                        method: 'POST',
                        headers: {{
                            'Content-Type': 'application/json',
                        }},
                        body: JSON.stringify({{ 
                            sample_id: sampleId,
                            data_type: dataType
                        }})
                    }});
                    
                    if (!response.ok) {{
                        const errorData = await response.json();
                        throw new Error(errorData.error || 'Failed to fetch XRD data');
                    }}
                    
                    const result = await response.json();
                    
                    if (!result.success) {{
                        throw new Error(result.error || 'XRD data not found');
                    }}
                    
                    // Add to accumulation
                    addXrdToAccumulation(result.data, result.sample_id, result.data_points);
                    
                }} catch (error) {{
                    console.error('Error loading XRD data:', error);
                    // Only show alert if error messages are not disabled
                    const disableErrors = document.getElementById('disableXrdErrors').checked;
                    if (!disableErrors) {{
                        alert('Error loading XRD data:\\n\\n' + error.message);
                    }}
                }}
            }}
            
            // Function to remove XRD plot for a specific sample ID
            function removeXrdPlot(sampleId) {{
                console.log('Removing XRD plot for sample:', sampleId);
                
                // Remove from accumulation
                const index = accumulatedXrdData.findIndex(item => item.sampleId === sampleId);
                if (index !== -1) {{
                    accumulatedXrdData.splice(index, 1);
                    console.log('Removed XRD data from accumulation. Remaining samples:', accumulatedXrdData.length);
                    
                    // Update XRD plot display
                    showAccumulatedXrdPlots();
                }} else {{
                    console.log('Sample not found in XRD accumulation:', sampleId);
                }}
            }}
            
            // Function to add XRD data to accumulation
            function addXrdToAccumulation(xrdData, sampleId, dataPoints) {{
                // Check if this sample is already in accumulation
                const existingIndex = accumulatedXrdData.findIndex(item => item.sampleId === sampleId);
                
                if (existingIndex !== -1) {{
                    console.log('Sample already in XRD accumulation:', sampleId);
                    return; // Don't add duplicates
                }}
                
                // Get source and XRF composition from the clicked point data
                const source = clickedPointData ? clickedPointData.source : 'Unknown';
                const xrfComposition = clickedPointData ? clickedPointData['xrf composition'] : 'Unknown';
                
                // Add to accumulation
                accumulatedXrdData.push({{
                    data: xrdData,
                    sampleId: sampleId,
                    dataPoints: dataPoints,
                    source: source,
                    xrfComposition: xrfComposition
                }});
                
                console.log('Added XRD data to accumulation. Total samples:', accumulatedXrdData.length);
                
                // Show accumulated XRD plots
                showAccumulatedXrdPlots();
            }}
            
            // Function to show accumulated XRD plots
            function showAccumulatedXrdPlots() {{
                if (accumulatedXrdData.length === 0) {{
                    document.getElementById('xrdPlotContent').innerHTML = ''; // Clear content if no data
                    return;
                }}
                
                const traces = [];
                const colors = ['#4285f4', '#ea4335', '#34a853', '#fbbc04', '#ff6d01', '#9c27b0', '#00bcd4', '#795548'];
                
                accumulatedXrdData.forEach((xrdItem, index) => {{
                    const color = colors[index % colors.length];
                    
                    // Use stored source and XRF composition to match point analysis format
                    const source = xrdItem.source || 'Unknown';
                    const xrfComposition = xrdItem.xrfComposition || 'Unknown';
                    
                    const trace = {{
                        x: xrdItem.data.x,
                        y: xrdItem.data.y,
                        mode: 'lines',
                        type: 'scatter',
                        line: {{
                            color: color,
                            width: 2
                        }},
                        name: source + ' - ' + xrfComposition,
                        hovertemplate: '<br>2θ: %{{x:.2f}}°<br>Intensity: %{{y:.2f}}<extra></extra>'
                    }};
                    traces.push(trace);
                }});
                
                const layout = {{
                    title: '',
                    xaxis: {{
                        title: '2θ (degrees)',
                        showgrid: true,
                        gridcolor: '#e0e0e0'
                    }},
                    yaxis: {{
                        title: 'Intensity',
                        showgrid: true,
                        gridcolor: '#e0e0e0',
                        zeroline: false
                    }},
                    showlegend: true,
                    legend: {{
                        x: 1.02,
                        y: 1,
                        xanchor: 'left',
                        yanchor: 'top'
                    }},
                    margin: {{ l: 60, r: 150, t: 20, b: 60 }},
                    width: null,
                    height: 500,
                    autosize: true,
                    hovermode: 'closest'
                }};
                
                const exportXrdCsvButton = {{
                    name: 'exportCsv',
                    title: 'Export CSV',
                    icon: {{width: 500, height: 500, path: 'M50 400 L450 400 L450 450 L50 450 Z M100 50 L400 50 L400 350 L100 350 Z'}},
                    click: function(gd) {{ try {{
                        const gdDiv = 'xrdPlotContent';
                        const gdEl = document.getElementById(gdDiv);
                        if (!gdEl || !gdEl.data) return;
                        const rows = [];
                        rows.push(['x','y'].join(','));
                        (gdEl.data || []).forEach(tr => {{
                            const xs = tr.x || [];
                            const ys = tr.y || [];
                            const n = Math.min(xs.length, ys.length);
                            for (let i = 0; i < n; i++) rows.push([xs[i], ys[i]].join(','));
                        }});
                        const blob = new Blob([rows.join('\\n')], {{ type: 'text/csv' }});
                        const url = URL.createObjectURL(blob);
                        const a = document.createElement('a'); a.href = url; a.download = 'her_xrd_plot.csv';
                        document.body.appendChild(a); a.click(); URL.revokeObjectURL(url); document.body.removeChild(a);
                    }} catch(e) {{ console.error('Export CSV failed:', e); }} }}
                }};
                Plotly.newPlot('xrdPlotContent', traces, layout, {{
                    responsive: true,
                    modeBarButtonsToAdd: [exportXrdCsvButton],
                    toImageButtonOptions: {{
                        format: 'png',
                        filename: 'her_xrd_plot',
                        height: 600,
                        width: 1500,
                        scale: 3
                    }}
                }});
                
                // Add hover event listener for XRD plots
                document.getElementById('xrdPlotContent').on('plotly_hover', function(data) {{
                    if (data && data.points && data.points.length > 0) {{
                        const point = data.points[0];
                        const traceIndex = point.curveNumber;
                        
                        // Get sample ID from the trace
                        if (traceIndex < accumulatedXrdData.length) {{
                            const sampleId = accumulatedXrdData[traceIndex].sampleId;
                            showXrdTooltip(point.x, point.y, sampleId);
                        }}
                    }}
                }});
                
                // Hide tooltip when mouse leaves
                document.getElementById('xrdPlotContent').on('plotly_unhover', function(data) {{
                    hideXrdTooltip();
                }});
                
                console.log('Accumulated XRD plots created successfully. Total traces:', traces.length);
            }}
            
            // Function to reset XRD accumulation
            function resetXrdPlot() {{
                accumulatedXrdData = [];
                clickedPoints.clear(); // Clear clicked points
                document.getElementById('xrdPlotContent').innerHTML = '';
                
                // Update plot to remove red borders
                const plotDiv = document.getElementById('plot');
                if (plotDiv && plotDiv.data) {{
                    plotDiv.data.forEach(trace => {{
                        if (trace.marker && trace.marker.line) {{
                            trace.marker.line.width = 1.5;
                            trace.marker.line.color = 'rgba(0,0,0,0.3)';
                        }}
                    }});
                    Plotly.redraw('plot');
                }}
                
                console.log('XRD accumulation reset');
            }}
            
            // Function to reload all accumulated XRD plots with current data type
            async function reloadAccumulatedXrdPlots() {{
                if (accumulatedXrdData.length === 0) {{
                    return; // Nothing to reload
                }}
                
                console.log('Reloading accumulated XRD plots with new data type');
                
                // Store current accumulated data with metadata
                const currentSamples = [...accumulatedXrdData];
                
                // Clear current accumulation
                accumulatedXrdData = [];
                
                // Reload each sample with new data type while preserving metadata
                for (const xrdItem of currentSamples) {{
                    await reloadSingleXrdPlot(xrdItem.sampleId, xrdItem.source, xrdItem.xrfComposition);
                }}
            }}
            
            // Function to reload a single XRD plot while preserving metadata
            async function reloadSingleXrdPlot(sampleId, source, xrfComposition) {{
                try {{
                    // Get selected data type from toggle
                    const dataType = document.querySelector('input[name="xrdDataType"]:checked').value;
                    
                    // Fetch XRD data for the specific sample
                    const response = await fetch('/her/get_xrd_data', {{
                        method: 'POST',
                        headers: {{
                            'Content-Type': 'application/json',
                        }},
                        body: JSON.stringify({{ 
                            sample_id: sampleId,
                            data_type: dataType
                        }})
                    }});
                    
                    if (!response.ok) {{
                        const errorData = await response.json();
                        throw new Error(errorData.error || 'Failed to fetch XRD data');
                    }}
                    
                    const result = await response.json();
                    
                    if (!result.success) {{
                        throw new Error(result.error || 'XRD data not found');
                    }}
                    
                    // Add to accumulation with preserved metadata
                    addXrdToAccumulationWithMetadata(result.data, sampleId, result.data_points, source, xrfComposition);
                    
                }} catch (error) {{
                    console.error('Error reloading XRD data:', error);
                    alert('Error reloading XRD data:\\n\\n' + error.message);
                }}
            }}
            
            // Function to add XRD data to accumulation with explicit metadata
            function addXrdToAccumulationWithMetadata(xrdData, sampleId, dataPoints, source, xrfComposition) {{
                // Check if this sample is already in accumulation
                const existingIndex = accumulatedXrdData.findIndex(item => item.sampleId === sampleId);
                
                if (existingIndex !== -1) {{
                    console.log('Sample already in XRD accumulation:', sampleId);
                    return; // Don't add duplicates
                }}
                
                // Add to accumulation with explicit metadata
                accumulatedXrdData.push({{
                    data: xrdData,
                    sampleId: sampleId,
                    dataPoints: dataPoints,
                    source: source,
                    xrfComposition: xrfComposition
                }});
                
                console.log('Added XRD data to accumulation with metadata. Total samples:', accumulatedXrdData.length);
                
                // Show accumulated XRD plots
                showAccumulatedXrdPlots();
            }}
            
            // Global variable to store the selected sample ID
            let selectedXrdSampleId = null;
            let tooltipHideTimeout = null;
            
            // Function to show XRD tooltip
            function showXrdTooltip(x, y, sampleId) {{
                selectedXrdSampleId = sampleId;
                
                // Clear any existing hide timeout
                if (tooltipHideTimeout) {{
                    clearTimeout(tooltipHideTimeout);
                    tooltipHideTimeout = null;
                }}
                
                const tooltip = document.getElementById('xrdTooltip');
                
                if (tooltip) {{
                    // Position tooltip below Plotly's original hover tooltip
                    tooltip.style.display = 'block';
                    tooltip.style.left = (event.pageX + 20) + 'px';
                    tooltip.style.top = (event.pageY + 40) + 'px'; // Position below Plotly's tooltip
                }}
            }}
            
            // Function to hide XRD tooltip with delay
            function hideXrdTooltip() {{
                // Add a small delay before hiding to allow mouse to move to tooltip
                tooltipHideTimeout = setTimeout(() => {{
                    const tooltip = document.getElementById('xrdTooltip');
                    if (tooltip) {{
                        tooltip.style.display = 'none';
                    }}
                }}, 200); // 200ms delay
            }}
            
            // Function to cancel hide when hovering over tooltip
            function cancelTooltipHide() {{
                if (tooltipHideTimeout) {{
                    clearTimeout(tooltipHideTimeout);
                    tooltipHideTimeout = null;
                }}
            }}
            
            // Function to open XRD analysis from tooltip
            function openXrdAnalysisFromTooltip() {{
                if (selectedXrdSampleId) {{
                    // Parse sample ID to extract dataset and sample
                    // For sample like "uoft8_241025_Cd-0.875-Ni-0.125_pp0_rep1"
                    // Dataset should be "uoft8_241025" (first two parts)
                    const parts = selectedXrdSampleId.split('_');
                    const dataset = parts.slice(0, 2).join('_'); // First two parts
                    const sample = selectedXrdSampleId;
                    
                    // Navigate to XRD dashboard with parameters
                    const url = `/xrd/?dataset=${{encodeURIComponent(dataset)}}&sample=${{encodeURIComponent(sample)}}`;
                    window.open(url, '_blank');
                    
                    // Hide tooltip after clicking
                    hideXrdTooltip();
                }}
            }}
            
        </script>
    </body>
    </html>
    '''
    
    return html_template

@her_plot_bp.route('/update_data', methods=['POST'])
def update_data():
    """Handle AJAX requests to update plot data with unit conversions"""
    try:
        data = request.get_json()
        x_axis = data.get('xAxis', 'Cu')
        unit_type = data.get('unitType', 'atomic')
        voltage_type = data.get('voltageType', 'fullcell')
        
        # Load fresh data
        df = load_original_data()
        
        if df.empty:
            return jsonify({'error': 'No data available'}), 400
        
        # Calculate PCA if needed
        df = calculate_pca_components(df)
        
        # Apply voltage conversion if needed
        if voltage_type in ['she', 'rhe'] and ('voltage' in df.columns or 'voltage_mean' in df.columns):
            # Get custom parameters if provided
            custom_params = data.get('voltageConversionParams')
            
            # Determine which voltage column to use
            voltage_col = 'voltage_mean' if 'voltage_mean' in df.columns else 'voltage'
            # Get current density column
            current_density_col = 'current density' if 'current density' in df.columns else None
            
            # Convert voltage values
            voltage_values = df[voltage_col].values
            converted_voltages = []
            
            for idx, v in enumerate(voltage_values):
                if pd.notna(v):
                    # Get current density for this row, default to 100 mA/cm² if not available
                    current_density = df[current_density_col].iloc[idx] if current_density_col and pd.notna(df[current_density_col].iloc[idx]) else 100.0
                    ushe, urhe = fullcell2halfcell(v, current_density, custom_params)
                    if voltage_type == 'she':
                        converted_voltages.append(ushe)
                    else:  # rhe
                        converted_voltages.append(urhe)
                else:
                    converted_voltages.append(np.nan)
            
            # Create new column with converted voltage
            if voltage_type == 'she':
                df['voltage_she'] = converted_voltages
                df[voltage_col] = df['voltage_she']  # Replace original voltage
            else:  # rhe
                df['voltage_rhe'] = converted_voltages
                df[voltage_col] = df['voltage_rhe']  # Replace original voltage
        
        # Store original data for calculations (color mapping, reference lines)
        original_df = df.copy()
        
        # Apply unit conversion if weight fraction is selected (only for display)
        if unit_type == 'weight':
            element_cols = [col for col in df.columns if col in ATOMIC_WEIGHTS]
            if element_cols:
                df = convert_atomic_to_weight_fraction(df, element_cols)
        
        return jsonify({
            'success': True,
            'data': df.to_dict('records'),
            'originalData': original_df.to_dict('records')
        })
    
    except Exception as e:
        return jsonify({'error': str(e)}), 500

@her_plot_bp.route('/export_csv', methods=['POST'])
def export_csv():
    """Export HER data as CSV"""
    try:
        # Get current data and calculate PCA
        current_df = load_original_data()
        df_with_pca = calculate_pca_components(current_df)
        
        # Add voltage conversion columns if voltage data exists
        if 'voltage' in df_with_pca.columns or 'voltage_mean' in df_with_pca.columns:
            # Determine which voltage column to use
            voltage_col = 'voltage_mean' if 'voltage_mean' in df_with_pca.columns else 'voltage'
            # Get current density column
            current_density_col = 'current density' if 'current density' in df_with_pca.columns else None
            
            # Convert voltage values to SHE and RHE
            voltage_values = df_with_pca[voltage_col].values
            she_values = []
            rhe_values = []
            
            for idx, v in enumerate(voltage_values):
                if pd.notna(v):
                    # Get current density for this row, default to 100 mA/cm² if not available
                    current_density = df_with_pca[current_density_col].iloc[idx] if current_density_col and pd.notna(df_with_pca[current_density_col].iloc[idx]) else 100.0
                    ushe, urhe = fullcell2halfcell(v, current_density)
                    she_values.append(ushe)
                    rhe_values.append(urhe)
                else:
                    she_values.append(np.nan)
                    rhe_values.append(np.nan)
            
            # Add the new columns
            df_with_pca['V vs SHE'] = she_values
            df_with_pca['V vs RHE'] = rhe_values
        
        # Use the dataframe with PCA components and voltage conversions
        csv_data = df_with_pca.to_csv(index=False)
        
        # Create response with CSV data
        response = Response(
            csv_data,
            mimetype='text/csv',
            headers={'Content-Disposition': 'attachment; filename=HER_data.csv'}
        )
        
        return response
        
    except Exception as e:
        return jsonify({'success': False, 'error': str(e)}), 500

@her_plot_bp.route('/get_xrd_data', methods=['POST'])
def get_xrd_data():
    """Get XRD data for a specific sample ID"""
    try:
        data = request.get_json()
        sample_id = data.get('sample_id')
        data_type = data.get('data_type', 'raw')  # Default to raw
        
        if not sample_id:
            return jsonify({'success': False, 'error': 'Sample ID is required'}), 400
        
        print(f"DEBUG: Requesting XRD data for sample: {sample_id}, type: {data_type}")
        print(f"DEBUG: Flask working directory: {os.getcwd()}")
        
        # Load XRD data with specified type
        xrd_data = load_xrd_data(sample_id, data_type)
        
        if xrd_data is None:
            return jsonify({
                'success': False, 
                'error': f'No XRD data found for sample {sample_id} ({data_type})',
                'sample_id': sample_id,
                'data_type': data_type
            }), 404
        
        # Convert to format suitable for Plotly
        x_values = [point[0] for point in xrd_data]
        y_values = [point[1] for point in xrd_data]
        
        return jsonify({
            'success': True,
            'sample_id': sample_id,
            'data_type': data_type,
            'data': {
                'x': x_values,
                'y': y_values
            },
            'data_points': len(xrd_data)
        })
        
    except Exception as e:
        print(f"Error in get_xrd_data: {e}")
        return jsonify({'success': False, 'error': str(e)}), 500